IngredientID 4146

3-hydroxystigmast-5-en-7-one

C29H48O2

Relationship Network

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Herb: 12Ingredient: 1Target: 4Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4146
Core Entity Id: 7795
Source Entity Count: 1
Preferred Name: 3-hydroxystigmast-5-en-7-one
Name En
Pubchem Id: 134611735
Smiles Canonical: CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
Molecular Formula: C29H48O2
Molecular Weight: 428.7010
Inchikey: ICFXJOAKQGDRCT-ZIHMWMKCSA-N
Inchi: InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
Isomeric Smiles: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id: 2034-74-4
Ob Score: 40.9270
Mol Logp: 7.2038
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 6
Drug Likeness: 0.4850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3Β-Hydroxystigmast-5-En-7-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-Hydroxy-stigmast-5-en-7-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-Hydroxystigmast-5-En-7-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-hydroxystigmast-5-en-7-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-hydroxystigmast-5-en-7-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3beta-hydroxystigmast-5-en-7-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3beta-hydroxystigmast-5-en-7-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3β-hydroxystigmast-5-en-7-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Role

alias

Source

HERB_v2

Preferred

Name

2034-74-4

Role

alias

Source

itcmdb_public

Preferred

Name

2034-74-4

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxystigmast-5-en-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxystigmast-5-en-7-one

Role

alias

Source

HERB_v2

Preferred

Name

3beta-hydroxy-stigmast-5-en-7-one

Role

alias

Source

HERB_v2

Preferred

Name

3beta-hydroxy-stigmast-5-en-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

3β-Hydroxystigmast- 5-en- 7-one

Role

alias

Source

TCMBank

Preferred

Name

7-Keto--sitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

7-Ketositosterol

Role

alias

Source

HERB_v2

Preferred

Name

7-oxo-beta-sitosterol

Role

alias

Source

HERB_v2

Preferred

Name

7-oxo-beta-sitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL254780

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL254780

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL12484619

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12484619

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-5-en-7-one, 3-hydroxy-, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-5-en-7-one, 3-hydroxy-, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3Β-Hydroxystigmast-5-En-7-One3-Hydroxy-stigmast-5-en-7-one3beta-hydroxystigmast-5-en-7-one(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one2034-74-43beta-hydroxy-stigmast-5-en-7-one3β-Hydroxystigmast- 5-en- 7-one7-Keto--sitosterol7-Ketositosterol7-oxo-beta-sitosterolCHEMBL254780SCHEMBL12484619Stigmast-5-en-7-one, 3-hydroxy-, (3beta)-

Cross References

Trusted external identifiers retained for this final record.

Cas

2034-74-4

Herb

HBIN008266HBIN008750

Npass

NPC145879

Tcmid

2650832731342823482535104

Tcmsp

MOL000469MOL006361

Sym Map

SMIT03068SMIT08000

Tcm Id

8069

Pub Chem

1346117351477950516060821123857

Tcmbank

TCMBANKIN014300

Etcm Ingredient

3-Hydroxy-stigmast-5-en-7-one3-Hydroxystigmast-5-en-7-one3β-hydroxystigmast-5-en-7-one

Itcmdb Generated

ITX-INGREDIENT-759FEB9430C8ITX-INGREDIENT-ACE92CB9AAC5ITX-INGREDIENT-BD099D48BFC3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1

Mol Wt

428.7010000000002

Cas Id

2034-74-4

Mol Log P

7.20380000000001

Version

v1,v2

In Ch Ikey

ICFXJOAKQGDRCT-ZIHMWMKCSA-N

Ob Score

40.92740.92700840.92700834

Suppress

Num Hdonors

Drug Likeness

0.485

Num Hacceptors

Isomeric Smiles

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

Molecule Weight

428.77

Canonical Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C

Herb Alias Names

7-oxo-beta-sitosterol2034-74-47-Ketositosterol3-Hydroxystigmast-5-en-7-oneStigmast-5-en-7-one, 3-hydroxy-, (3beta)-3beta-hydroxy-stigmast-5-en-7-one(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one7-Keto--sitosterolCHEMBL254780SCHEMBL12484619

Molecular Weight

428.370

Molecular Weight

428.69

Molecular Formula

C29H48O2

Molecular Formula

C29H48O2

Molecular Formula

C29H48O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.1420.3670.762

Quantitative Estimate Of Drug Likeness（Qed）

0.485