Summary
IMPPAT Phytochemical identifier: IMPHY013561
Phytochemical name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]o
Synonymous chemical names:ophiopogonin c (mono-o-acetylophiopogonin d)
External chemical identifiers:CID:90477999, ZINC:ZINC000238809212
Chemical structure information
SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)OC(=O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)CInChI:
InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1InChIKey:
MQTJXIHSKXORQL-RFMZWHELSA-NDeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)OC=O)C)))))O[C@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))CFunctional groups:
CC(=O)OC, CC=C(C)C, CO, CO[C@@](C)(C)OC, CO[C@H](C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2CCCC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCCC4CCC5C6CC7OC8(CCCCO8)CC7C6CCC5C43)C2OC2CCCCO2)OC1Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4CCC5C6CC7CC8(CCCCC8)CC7C6CCC5C43)C2CC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Spirostane steroids
NP-Likeness score: 2.468
Chemical structure download
![[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]o](/imppat/images/2D_IMAGE/PNG/IMPHY013561.png)
