Summary

IMPPAT Phytochemical identifier: IMPHY004169

Phytochemical name: Protoescigenin

Synonymous chemical names:
protoaescigenin

External chemical identifiers:
CID:15560300, FDASRS:5G1E3059EV, SureChEMBL:SCHEMBL1050527

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Chemical structure information

SMILES:
OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@]3(C)CO)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C

InChI:
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1

InChIKey:
VKJLHZZPVLQJKG-JAGYOTNFSA-N

DeepSMILES:
OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C

Functional groups:
CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.221

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Chemical structure download