Summary

IMPPAT Phytochemical identifier: IMPHY002564

Phytochemical name: (2alpha,3beta(R),4alpha)-beta-D-Glucopyranosyl 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oate

Synonymous chemical names:
castanopsinin a

External chemical identifiers:
CID:146639

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CCC4[C@]5(C)C[C@H]([C@@H]5[C@]4(CO)COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O5)cc(O)c(c4O)O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C50H64O19/c1-45(2)10-12-49(44(65)69-43-39(62)38(61)35(58)28(18-51)67-43)13-11-47(4)23(24(49)16-45)6-7-29-46(3)17-27(55)40-50(19-52,30(46)8-9-48(29,47)5)20-66-41(63)21-14-25(53)33(56)36(59)31(21)32-22(42(64)68-40)15-26(54)34(57)37(32)60/h6,14-15,24,27-30,35,38-40,43,51-62H,7-13,16-20H2,1-5H3/t24-,27-,28-,29-,30?,35-,38+,39-,40-,43+,46-,47-,48-,49+,50-/m1/s1

InChIKey:
ZCQHSNFIEVLUDZ-GMTLRCDKSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CCC[C@]6C)C[C@H][C@@H][C@]6CO))COC=O)cccO)ccc6-ccC=O)O%15))ccO)cc6O))O)))))))O))O))))))))))O)))))))))))[C@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, cC(=O)OC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C(CCC3C2CCC2C4CCC5(C(=O)OC6CCCCO6)CCCCC5C4=CCC23)OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OCC2C(CCC3C2CCC2C3CCC3C2CCC2(C(O)OC4CCCCO4)CCCCC32)OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C3CCC3C2CCC2(C(C)CC4CCCCC4)CCCCC32)CC(C)C2CCCCC2C2CCCCC12

---

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: 2.435

---

Chemical structure download