ITCMDBv1
IngredientID 7979

(6r,9r)-9-hydroxy-4-megastigmen-3-one 9-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side

C24H40O12

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7979
Core Entity Id
12043
Source Entity Count
1
Preferred Name
(6r,9r)-9-hydroxy-4-megastigmen-3-one 9-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side
Name En
Pubchem Id
44575745
Smiles Canonical
CC(CCC1C=CC(=O)CC1(C)C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Molecular Formula
C24H40O12
Molecular Weight
520.5720
Inchikey
XTJADGLZHRIXSG-ONWIAJSPSA-N
Inchi
InChI=1S/C24H40O12/c1-11(4-5-12-6-7-13(26)8-24(12,2)3)34-23-21(32)19(30)17(28)15(36-23)10-33-22-20(31)18(29)16(27)14(9-25)35-22/h6-7,11-12,14-23,25,27-32H,4-5,8-10H2,1-3H3/t11-,12+,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-/m1/s1
Isomeric Smiles
C[C@H](CC[C@H]1C=CC(=O)CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.0328
Num H Donors
7
Num H Acceptors
12
Num Rotatable Bonds
9
Drug Likeness
0.1760
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(6R,9R)-9-Hydroxy-4-megastigmen-3-one 9-O--beta-D-glucopyra-nosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6r,9r)-9-hydroxy-4-megastigmen-3-one 9-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6r,9r)-9-hydroxy-4-megastigmen-3-one 9-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL521317
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521317
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6R,9R)-9-Hydroxy-4-megastigmen-3-one 9-O--beta-D-glucopyra-nosyl-(1->6)--beta-D-glucopyranosideCHEMBL521317

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012787
Npass
NPC278506
Tcmid
10373
Pub Chem
44575745
Etcm Ingredient
(6R,9R)-9-Hydroxy-4-megastigmen-3-one 9-O--beta-D-glucopyra-nosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-4E4F87F99A37

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H40O12/c1-11(4-5-12-6-7-13(26)8-24(12,2)3)34-23-21(32)19(30)17(28)15(36-23)10-33-22-20(31)18(29)16(27)14(9-25)35-22/h6-7,11-12,14-23,25,27-32H,4-5,8-10H2,1-3H3/t11-,12+,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-/m1/s1
Mol Wt
520.5720000000002
Mol Log P
-2.032799999999996
In Ch Ikey
XTJADGLZHRIXSG-ONWIAJSPSA-N
Num Hdonors
7
Drug Likeness
0.176
Num Hacceptors
12
Isomeric Smiles
C[C@H](CC[C@H]1C=CC(=O)CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Canonical Smiles
CC(CCC1C=CC(=O)CC1(C)C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL521317
Molecular Weight
520.250
Molecular Formula
C24H40O12
Molecular Formula
C24H40O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.167