Summary
IMPPAT Phytochemical identifier: IMPHY009195
Phytochemical name: Rubioncolin B
Synonymous chemical names:rubioncolin b
External chemical identifiers:CID:14777446, ZINC:ZINC000118071037, SureChEMBL:SCHEMBL2115880
Chemical structure information
SMILES:
COC(=O)c1c(O)c2ccccc2c2c1[C@@H]1Oc3c4ccccc4c(c(c3[C@@H]3[C@@]1(O2)C(C)(C)OC3=O)C(=O)OC)OInChI:
InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1InChIKey:
XKMQEXKAMXHKQU-JPYDJGNCSA-NDeepSMILES:
COC=O)ccO)cccccc6cc%10[C@@H]Occccccc6ccc%10[C@@H][C@@]%14O%17)CC)C)OC5=O)))))))C=O)OC))))OFunctional groups:
COC(C)=O, cC(=O)OC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC23Oc4c(ccc5ccccc45)C2Oc2c(ccc4ccccc24)C13Scaffold Graph/Node level:
OC1OCC23OC4C5CCCCC5CCC4C2OC2C4CCCCC4CCC2C13Scaffold Graph level:
CC1CCC23CC4C5CCCCC5CCC4C2CC2C4CCCCC4CCC2C13
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Naphthalenes
NP Classifier Class: Naphthoquinones
NP-Likeness score: 1.226
Chemical structure download
