1089
  Mrv0541 02231215142D          

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M  END
> <DATABASE_ID>
DB01089

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

> <INCHI_KEY>
CVBMAZKKCSYWQR-WCGOZPBSSA-N

> <FORMULA>
C32H38N2O8

> <MOLECULAR_WEIGHT>
578.6527

> <EXACT_MASS>
578.262816202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7156546967768443

> <JCHEM_AVERAGE_POLARIZABILITY>
62.603421105260146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.689167208333335

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.374951082979216

> <JCHEM_PKA_STRONGEST_BASIC>
7.400857467239217

> <JCHEM_POLAR_SURFACE_AREA>
108.55000000000001

> <JCHEM_REFRACTIVITY>
154.95529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01089

> <SECONDARY_ACCESSION_NUMBERS>
APRD00906

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Deserpidine

> <SYNONYMS>
(3β,16β,17α,18β,20α)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester; 11-demethoxyreserpine; 11-desmethoxyreserpine; Canescine; Deserpidina; Deserpidine; Deserpidinum; Raunormine; Recanescine

> <PRODUCTS>
Enduronyl; Enduronyl Forte

> <INTERNATIONAL_BRANDS>
Halmonyl; Harmonyl

> <SALTS>
Deserpidine hydrochloride

$$$$