Summary

IMPPAT Phytochemical identifier: IMPHY009353

Phytochemical name: Mahmoodin

Synonymous chemical names:
mahmoodin

External chemical identifiers:
CID:126566, ChEMBL:CHEMBL488927, ZINC:ZINC000049878005

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Chemical structure information

SMILES:
OCCO[C@]1(OC(=O)C=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)c1cocc1

InChI:
InChI=1S/C30H38O8/c1-18(32)37-24-15-21-26(2,3)23(33)8-10-27(21,4)20-7-11-28(5)22(29(20,24)6)16-25(34)38-30(28,36-14-12-31)19-9-13-35-17-19/h8-10,13,16-17,20-21,24,31H,7,11-12,14-15H2,1-6H3/t20-,21+,24-,27-,28-,29-,30+/m1/s1

InChIKey:
HGUQPCAWIZIAKO-GALXXUDFSA-N

DeepSMILES:
OCCO[C@]OC=O)C=C[C@@]6C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))ccocc5

Functional groups:
CC(=O)C=CC, CC(=O)OC, CO, c[C@@]1(OC)CC(C)=CC(=O)O1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CC(=O)OC(c5ccoc5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C3CC(O)OC2C2CCOC2)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.07

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Chemical structure download