IngredientID 9000

(8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

C29H46O

Relationship Network

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Herb: 2Ingredient: 1Target: 3Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9000
Core Entity Id: 13170
Source Entity Count: 1
Preferred Name: (8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Name En
Pubchem Id: 12444466
Smiles Canonical: CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C)C(C)C
Molecular Formula: C29H46O
Molecular Weight: 410.6860
Inchikey: LCFUUGFUQQAYMY-CJAQKTMASA-N
Inchi: InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,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(CCC=C4)C)C)C(C)C
Cas Id: 2034-72-2
Ob Score: 43.8670
Mol Logp: 8.0090
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 6
Drug Likeness: 0.4330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-1,2,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-7-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Role

alias

Source

TCMBank

Preferred

Name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Saccharostenone

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Saccharostenone

Role

alias

Source

itcmdb_public

Preferred

Name

2034-72-2

Role

alias

Source

itcmdb_public

Preferred

Name

2034-72-2

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Stigmastadien-7-one

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Stigmastadien-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10498499

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10498499

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4321442

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4321442

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-3,5-dien-7-one

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasta-3,5-dien-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

Tremulone

Role

alias

Source

HERB_v2

Preferred

Name

Tremulone

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-3 ,5-dien-7-one

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-7-one(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.beta.-Saccharostenone2034-72-23,5-Stigmastadien-7-oneDTXSID10498499SCHEMBL4321442Stigmasta-3,5-dien-7-oneTremuloneStigmasta-3 ,5-dien-7-one

Cross References

Trusted external identifiers retained for this final record.

Cas

2034-72-2

Herb

HBIN013903HBIN044876

Npass

NPC93033

Tcmid

41096

Tcmsp

MOL011442

Sym Map

SMIT12341

Pub Chem

12444466

Tcmbank

TCMBANKIN011783TCMBANKIN033999

Etcm Ingredient

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-oneStigmasta-3,5-dien-7-one

Itcmdb Generated

ITX-INGREDIENT-E4A1E6AE32B9ITX-INGREDIENT-B7B132542F43

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,23-,24+,25+,27+,28+,29-/m1/s1

Mol Wt

410.6860000000002

Cas Id

2034-72-2

Smiles

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

Mol Log P

8.00900000000001

Version

v1,v2

In Ch Ikey

LCFUUGFUQQAYMY-CJAQKTMASA-N

Ob Score

43.86743.8672086243.867209

Suppress

Num Hdonors

Drug Likeness

0.433

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(CCC=C4)C)C)C(C)C

Molecule Weight

410.75

Canonical Smiles

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

Herb Alias Names

Stigmasta-3,5-dien-7-one2034-72-2Tremulone.beta.-Saccharostenone3,5-Stigmastadien-7-oneDTXSID10498499(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one(8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-7-onebeta-SaccharostenoneSCHEMBL4321442

Molecular Weight

410.350

Molecular Weight

410.67

Molecular Formula

C29H46O

Molecular Formula

C29H46O

Molecular Formula

C29H46O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.365

Quantitative Estimate Of Drug Likeness（Qed）

0.433