IngredientID 6824

5alpha-stigmastan-3,6-dione

C29H48O2

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Herb: 8Ingredient: 1Target: 3Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6824
Core Entity Id: 10765
Source Entity Count: 1
Preferred Name: 5alpha-stigmastan-3,6-dione
Name En
Pubchem Id: 13992092
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H]) C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4=O)[C@]4([H])C([H])([H])C1=O
Molecular Formula: C29H48O2
Molecular Weight: 428.7010
Inchikey: HMMVBUVVQLUGQA-UMQMBAGDSA-N
Inchi: InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,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]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C
Cas Id
Ob Score: 33.1150
Mol Logp: 7.4919
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 6
Drug Likeness: 0.4390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Dione

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Dione

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(5s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-dione

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5Alpha-Stigmastan-3,6-Dione

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5alpha-Stigmastan-3,6-dione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5alpha-Stigmastan-3,6-dione

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5alpha-stigmastan-3,6-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5alpha-stigmastan-3,6-dione

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Role

alias

Source

HERB_v2

Preferred

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Role

alias

Source

TCMBank

Preferred

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-quinone

Role

alias

Source

TCMBank

Preferred

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Role

alias

Source

TCMBank

Preferred

Name

(5|A)-Stigmastane-3,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

22149-69-5

Role

alias

Source

itcmdb_public

Preferred

Name

22149-69-5

Role

alias

Source

HERB_v2

Preferred

Name

5alpha-Stigmastan-3,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-Stigmastan-3,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

5alpha-Stigmastane-3,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

5alpha-Stigmastane-3,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-stigmastan-3,6-dione

Role

alias

Source

TCMBank

Preferred

Name

5α-stigmastan-3,6-dione

Role

alias

Source

TCMBank

Preferred

Name

A)-Stigmastane-3,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

Stigmastane-3,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

Stigmastane-3,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmastane-3,6-dione, (5.alpha.)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmastane-3,6-dione, (5.alpha.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmastane-3,6-dione,(5.a

Role

alias

Source

HERB_v2

Preferred

Name

Stigmastane-3,6-dione,(5.a

Role

alias

Source

itcmdb_public

Preferred

Name

ZJ56JQ4CVD

Role

alias

Source

itcmdb_public

Preferred

Name

ZJ56JQ4CVD

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Dione(5(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-quinone(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione(5|A)-Stigmastane-3,6-dione22149-69-55alpha-Stigmastane-3,6-dione5α-stigmastan-3,6-dioneA)-Stigmastane-3,6-dioneStigmastane-3,6-dioneStigmastane-3,6-dione, (5.alpha.)-Stigmastane-3,6-dione,(5.aZJ56JQ4CVD

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011439HBIN011953

Npass

NPC84158

Tcmid

2033925252

Tcmsp

MOL007535MOL008391

Sym Map

SMIT01076SMIT08949SMIT17794

Tcm Id

24249

Pub Chem

13992092

Tcmbank

TCMBANKIN015844TCMBANKIN018628TCMBANKIN057302

Etcm Ingredient

(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione5alpha-Stigmastan-3,6-dione

Itcmdb Generated

ITX-INGREDIENT-31B30F75AD18ITX-INGREDIENT-A6884D4890F6ITX-INGREDIENT-D2AC75A78C5D

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)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1

Mol Wt

428.7010000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H]) C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4=O)[C@]4([H])C([H])([H])C1=OCCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C

Mol Log P

7.491900000000009

Version

v1,v2

In Ch Ikey

HMMVBUVVQLUGQA-UMQMBAGDSA-N

Ob Score

33.11533.115399633.1154

Suppress

Tcm Name

宝兴卫矛

Tcm Name2

BAO XING WEI MAO

Mol2 Path

/TCM_database/2003_3d_all/7926.mol2

Reference

2278

Num Hdonors

Tcm Name En

Paohsing Euonymus

Drug Likeness

0.439

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]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C

Molecule Weight

428.77

Canonical Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C

Herb Alias Names

5alpha-Stigmastane-3,6-dione22149-69-5Stigmastane-3,6-dioneStigmastane-3,6-dione,(5.a(5|A)-Stigmastane-3,6-dione(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione5.alpha.-Stigmastane-3,6-dioneStigmastane-3,6-dione, (5.alpha.)-ZJ56JQ4CVD

Molecular Weight

428.370

Molecular Weight

428.7 g/mol428.77

Molecule Formula

C29H48O2

Molecular Formula

C29H48O2

Molecular Formula

C29H48O2

Molecular Formula

C29H48O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0720.733

Quantitative Estimate Of Drug Likeness（Qed）

0.439