Mrv0541 02241212312D          

 18 21  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  8 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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  4 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3717

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
XSUVNTHNQMGPIL-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.40031362678774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-ol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4658146223333326

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.503774641384016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015848971858631

> <JCHEM_POLAR_SURFACE_AREA>
41.989999999999995

> <JCHEM_REFRACTIVITY>
67.92490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3717

> <NAME>
Trichodermol

> <CAS>
2198-93-8

> <SYNONYMS>
(4-beta)-12,13-Epoxytrichothec-9-en-4-ol; 12,13-Epoxytrichothec-9-en-4-beta-ol; Roridin C; Trichothec-9-en-4-ol, 12,13-epoxy-, (4-beta)- (9CI)

> <TYPES>
Organic Compound; Ether; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

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