Mrv0541 09061400412D          

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M  END
> <DATABASE_ID>
T3D3762

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3

> <INCHI_KEY>
FYYNBFCZCKFSKS-UHFFFAOYSA-N

> <FORMULA>
C37H47NO5

> <MOLECULAR_WEIGHT>
585.7728

> <EXACT_MASS>
585.345423619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.03564642767346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.462171326000002

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795430740226433

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.304212849139592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.273683782245853

> <JCHEM_POLAR_SURFACE_AREA>
94.94000000000001

> <JCHEM_REFRACTIVITY>
169.15499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3762

> <NAME>
Janthitrem B

> <CAS>
73561-90-7

> <SYNONYMS>
(2R,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)-2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclo penta[1,2-f]indole-3,4b,9-triol; 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-Hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$