IngredientID 8622

7-stigmastenone-3

C29H48O

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8622
Core Entity Id: 12753
Source Entity Count: 1
Preferred Name: 7-stigmastenone-3
Name En
Pubchem Id: 5748344
Smiles Canonical: CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
Molecular Formula: C29H48O
Molecular Weight: 412.7020
Inchikey: JWANJDUXWSJWER-XOLJFFFDSA-N
Inchi: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,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]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C
Cas Id
Ob Score
Mol Logp: 8.2330
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 6
Drug Likeness: 0.4010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7-Stigmastenone-3

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-Stigmastenone-3

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-stigmastenone-3

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7-stigmastenone-3

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

双边栝楼

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUANG BIAN GUA LOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rosthorn Snakegourd

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

18069-96-0

Role

alias

Source

HERB_v2

Preferred

Name

18069-96-0

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID201358573

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID201358573

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90929832

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90929832

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-7-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-7-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

delta(7)-Stigmastenone-3

Role

alias

Source

HERB_v2

Preferred

Name

delta(7)-Stigmastenone-3

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

双边栝楼SHUANG BIAN GUA LOURosthorn Snakegourd(9R,10S,13R,14R,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one18069-96-0DTXCID201358573DTXSID90929832Stigmast-7-en-3-onedelta(7)-Stigmastenone-3

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013488

Npass

NPC260052

Tcmid

20352

Sym Map

SMIT17800

Pub Chem

5748344

Tcmbank

TCMBANKIN040429

Itcmdb Generated

ITX-INGREDIENT-C0B0193990A3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,27+,28+,29-/m1/s1

Mol Wt

412.7020000000002

Mol Log P

8.233000000000008

Version

v1,v2

In Ch Ikey

JWANJDUXWSJWER-XOLJFFFDSA-N

Suppress

Tcm Name

双边栝楼

Tcm Name2

SHUANG BIAN GUA LOU

Mol2 Path

/TCM_database/2007_3d_all/20368.mol2

Reference

2, 660

Num Hdonors

Tcm Name En

Rosthorn Snakegourd

Drug Likeness

0.401

Num Hacceptors

Isomeric Smiles

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C

Canonical Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C

Herb Alias Names

Stigmast-7-en-3-onedelta(7)-Stigmastenone-318069-96-0(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneDTXSID90929832(9R,10S,13R,14R,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneDTXCID201358573

Molecular Formula

C29H48O

Num Rotatable Bonds