(Q105011789)

English

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

chemical compound

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1 reference

(1S,3aS,5aS,7R,8S,9aR,11aR)-3a,5a,7,8-tetrahydroxy-9a,11a-dimethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1H,2H,3H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

1 reference

1 reference

496.303618368 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2beta,3beta,5beta,14beta,20R,22R,25-heptahydroxy-cholesta-7-en-6-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R,3R,5R,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from InChI

(2R,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

1 reference

1 reference

1 reference

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₄O₈

0 references

canonical SMILES

O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14O

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isomeric SMILES

CC(C)(O)CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

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found in taxon

Ajuga decumbens

1 reference

stated in

Cancer chemopreventive agents (antitumor-promoters) from Ajuga decumbens

Identifiers

InChI

InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25-,26+,27+/m0/s1

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InChIKey

GMFLGNRCCFYOKL-RWGAYUDGSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105011789)

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

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