Mrv0541 02241212552D          

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M  END
> <DATABASE_ID>
T3D3782

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3

> <INCHI_KEY>
LRXYHMMJJCTUMY-UHFFFAOYSA-N

> <FORMULA>
C27H33N3O7

> <MOLECULAR_WEIGHT>
511.5668

> <EXACT_MASS>
511.231850425

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.709145895221084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.4288060700000003

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.527172248601968

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134767183070625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7962454905474763

> <JCHEM_POLAR_SURFACE_AREA>
113.70000000000002

> <JCHEM_REFRACTIVITY>
133.0322

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3782

> <NAME>
Verruculogen

> <CAS>
12771-72-1

> <SYNONYMS>
(5R-(5alpha,10 alpha,10aalpha,14aalpha,15balpha))-1,10,10a,14,14a,15b-Hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-5H,12H-3,4-dioxa-5a,11a,15a-triaza cyclooct (1m) indeno (5,6-b)fluorene-11,15(2H,13H)-dione; TR1; Verruculogen TR 1

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

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