Summary

IMPPAT Phytochemical identifier: IMPHY014173

Phytochemical name: 13-Acetyl-13-decinnamoyltaxchinin B

Synonymous chemical names:
13-acetyl-13-decinnamoyltaxchinin b

External chemical identifiers:
CID:10439805, ZINC:ZINC000161412870

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C

InChI:
InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(50-33(43)24-13-11-10-12-14-24)31(48-21(4)40)35(9)26(47-20(3)39)15-27-37(17-45-27,51-23(6)42)30(35)32(36)49-22(5)41/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37-/m0/s1

InChIKey:
OGIAPYMKNMJXRA-QHJBDEMPSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]C=C5C))[C@@H]OC=O)cccccc6))))))))[C@@H][C@][C@H][C@@H]7OC=O)C))))[C@@]CO[C@@H]4C[C@@H]8OC=O)C))))))))OC=O)C)))))C))OC=O)C))))))CO)C)C

Functional groups:
CC(=O)OC, CC(C)=C(C)C, CO, COC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC3OCC3C2CC2CCC=C21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC3OCC3C2CC2CCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC3CCC3C2CC2CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Taxane diterpenoids

NP-Likeness score: 2.532

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Chemical structure download