Summary

IMPPAT Phytochemical identifier: IMPHY011333

Phytochemical name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-

Synonymous chemical names:
calotroposide b

External chemical identifiers:
CID:101634903

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Chemical structure information

SMILES:
CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@]2(O)C(=O)C)C)O)C1)C

InChI:
InChI=1S/C63H96O22/c1-32-53(65)41(70-9)26-49(75-32)82-55-34(3)77-51(28-43(55)72-11)84-57-36(5)79-52(30-45(57)74-13)85-56-35(4)78-50(29-44(56)73-12)83-54-33(2)76-48(27-42(54)71-10)80-40-20-21-59(7)39(25-40)19-22-62(68)46(59)31-47(81-58(66)38-17-15-14-16-18-38)60(8)61(67,37(6)64)23-24-63(60,62)69/h14-19,32-36,40-57,65,67-69H,20-31H2,1-13H3/t32-,33-,34-,35-,36-,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59+,60-,61+,62+,63-/m1/s1

InChIKey:
NOUHJGOURCZSGH-QYBOCLCZSA-N

DeepSMILES:
CO[C@H]C[C@@H]O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@]5O)C=O)C))))))C)))))O))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 1.522

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Chemical structure download