Details of the Drug

General Information of Drug (ID: DMXIDS9)

Drug Name

ACTINOPLANIC ACID A

Synonyms

CHEMBL100684; ACTINOPLANIC ACID A; SCHEMBL8909241; BDBM50059873; 3-Carboxy-pentanedioic acid mono-{(E)-10-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-3-oxo-heptyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7dioxa-cycloicosa-14,18-dien-8-yl]-1,4-dimethyl-dec-5-enyl} ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

949.2

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C51H80O16
IUPAC Name: 2-[2-[(E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-3-oxoheptyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy-2-oxoethyl]butanedioic acid
Canonical SMILES: CCC(CC(C)C(=O)O)C(=O)CC/C/1=C/C(C/C(=C/C(C(C(CCC(OC(=O)CC(CC(=O)OC1)C(=O)O)CCCC/C=C/C(C)CCC(C)OC(=O)CC(CC(=O)O)C(=O)O)C)O)C)/C)C
InChI: InChI=1S/C51H80O16/c1-9-39(25-36(7)49(59)60)43(52)21-19-38-24-33(4)22-32(3)23-35(6)48(58)34(5)17-20-42(67-47(57)29-41(51(63)64)27-45(55)65-30-38)15-13-11-10-12-14-31(2)16-18-37(8)66-46(56)28-40(50(61)62)26-44(53)54/h12,14,23-24,31,33-37,39-42,48,58H,9-11,13,15-22,25-30H2,1-8H3,(H,53,54)(H,59,60)(H,61,62)(H,63,64)/b14-12+,32-23+,38-24-
InChIKey: ZJCPEIGQYKMZFE-PXQKRTIOSA-N