(Q110184209)

English

(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

protostane/dammarane triterpenoid

1 reference

based on heuristic

inferred from SMILES

mass

604.43390426 dalton

1 reference

2 references

inferred from InChIKey

1 reference

C₃₆H₆₀O₇

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canonical SMILES

OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(C(=CCC=C(C)C)C)CCC54C)C2(C)C)C(O)C(O)C1O

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isomeric SMILES

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

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found in taxon

Panax ginseng

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stated in

Profiling and multivariate statistical analysis of Panax ginseng based on ultra-high-performance liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry.

Panax notoginseng

1 reference

stated in

Triterpenoids with Promoting Effects on the Differentiation of PC12 Cells from the Steamed Roots of Panax notoginseng

Identifiers

InChI

InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1

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InChIKey

PHLXREOMFNVWOH-YAGNRYSRSA-N

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CAS Registry Number

105558-26-7

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

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17 September 2022

inferred from InChIKey

ChEBI ID

172004

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1

1 reference

1 reference

matched by identifier from

InChIKey

PHLXREOMFNVWOH-YAGNRYSRSA-N

Probes And Drugs ID

PD100410

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(Q110184209)

(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

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Identifiers

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