(Q105284615)

English

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1R)-1-hydroxyethyl]-6-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

chemical compound

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instance of

type of chemical entity

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1 reference

17-[2,3-dihydroxy-5-(1-hydroxyethyl)-6-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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1 reference

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

1 reference

based on heuristic

inferred from SMILES

mass

506.324353812 dalton

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based on heuristic

inferred from SMILES

stereoisomer of

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₆O₇

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canonical SMILES

O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C(=C)C)C(O)C)C4(C)CC(O)C(O)CC14

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isomeric SMILES

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

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found in taxon

Ajuga decumbens

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stated in

Cancer chemopreventive agents (antitumor-promoters) from Ajuga decumbens

Identifiers

InChI

InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3/t16-,17+,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1

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InChIKey

VEIMPAGTQSNXNE-AZMVJNMYSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105284615)

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1R)-1-hydroxyethyl]-6-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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