ITCMDBv1
IngredientID 38776

1-[(5r,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone

C21H34O2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 11Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38776
Core Entity Id
67819
Source Entity Count
1
Preferred Name
1-[(5r,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
Name En
Pubchem Id
22212681
Smiles Canonical
CC(=O)C1CCC2C1(C(CC3C2CCC4C3(CCCC4)C)O)C
Molecular Formula
C21H34O2
Molecular Weight
318.5010
Inchikey
YASPNHVWJRCJSJ-UVSLTFKNSA-N
Inchi
InChI=1S/C21H34O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)18(15)12-19(23)21(16,17)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
Isomeric Smiles
CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)O)C
Cas Id
Ob Score
33.4740
Mol Logp
4.5952
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Ethanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Ethanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(5r,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[(5r,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-Hydroxypregnan-20-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Hydroxypregnan-20-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.alpha.-Pregnan-20-one, 12.beta.-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5.alpha.-Pregnan-20-one, 12.beta.-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
YASPNHVWJRCJSJ-UVSLTFKNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
YASPNHVWJRCJSJ-UVSLTFKNSA-N
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

12-Hydroxypregnan-20-one #5.alpha.-Pregnan-20-one, 12.beta.-hydroxy-YASPNHVWJRCJSJ-UVSLTFKNSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001723
Tcmsp
MOL002086
Sym Map
SMIT04394
Pub Chem
22212681
Tcmbank
TCMBANKIN005465
Etcm Ingredient
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Itcmdb Generated
ITX-INGREDIENT-9760309D648B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H34O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)18(15)12-19(23)21(16,17)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
Mol Wt
318.501
Mol Log P
4.595200000000006
Version
v1,v2
In Ch Ikey
YASPNHVWJRCJSJ-UVSLTFKNSA-N
Ob Score
33.47433.47418433.47418408
Suppress
0
Num Hdonors
1
Drug Likeness
0.767
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)O)C
Molecule Weight
318.55
Canonical Smiles
CC(=O)C1CCC2C1(C(CC3C2CCC4C3(CCCC4)C)O)C
Herb Alias Names
12-Hydroxypregnan-20-one #5.alpha.-Pregnan-20-one, 12.beta.-hydroxy-YASPNHVWJRCJSJ-UVSLTFKNSA-N
Molecular Weight
318.260
Molecular Weight
318.55
Molecular Formula
C21H34O2
Molecular Formula
C21H34O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.649
Quantitative Estimate Of Drug Likeness（Qed）
0.767