Mrv0541 02241212312D          

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M  END
> <DATABASE_ID>
T3D3720

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C1O)C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3

> <INCHI_KEY>
NLUGUZJQJYVUHS-UHFFFAOYSA-N

> <FORMULA>
C27H34O9

> <MOLECULAR_WEIGHT>
502.5535

> <EXACT_MASS>
502.220282686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.63160925947398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',18',20'-triene-11',17',22'-trione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5549805999999995

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47766785659896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.902068079523615

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000003

> <JCHEM_REFRACTIVITY>
128.51369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',18',20'-triene-11',17',22'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3720

> <NAME>
Verrucarin A

> <CAS>
3148-09-2

> <SYNONYMS>
Muconomycin A; Spiro(16,18-methano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-17(18H),2'-oxirane)-3,9,14-trione, 4,5,6,7,16,16a,19a,22-octahydro-4-hydroxy-5,16a,21-trimethyl-, stereoisomer; VER A; Verrucarin a; Verrucarin A (8CI); Verrucarin A (8CI)(9CI)

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

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