IngredientID 6822

5alpha-stigmast-7-en-3beta-ol

C29H50O

Relationship Network

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6822
Core Entity Id: 10763
Source Entity Count: 1
Preferred Name: 5alpha-stigmast-7-en-3beta-ol
Name En
Pubchem Id: 131751392
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])C3=C([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C29H50O
Molecular Weight: 414.7180
Inchikey: YSKVBPGQYRAUQO-BSTNUWHUSA-N
Inchi: InChI=1S/C29H50O/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/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1
Isomeric Smiles: CC[C@@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id
Ob Score
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 6
Drug Likeness: 0.4360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5alpha-Stigmast-7-en-3beta-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5alpha-Stigmast-7-en-3beta-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5alpha-stigmast-7-en-3beta-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5alpha-stigmast-7-en-3beta-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

药用蒲公英

Role

TCM_name

Source

TCMBank

Preferred

Name

YAO YONG PU GONG YING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Officinal Dandel ion

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta ,5alpha )-Stigmast-7-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3beta ,5alpha )-Stigmast-7-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

16,17,25,26-Tetrahydro-Elasterol

Role

alias

Source

HERB_v2

Preferred

Name

16,17,25,26-Tetrahydro-Elasterol

Role

alias

Source

itcmdb_public

Preferred

Name

22,23-Dihydro-a-spinasterol

Role

alias

Source

HERB_v2

Preferred

Name

22,23-Dihydro-a-spinasterol

Role

alias

Source

itcmdb_public

Preferred

Name

22-Dihydrospinasterol

Role

alias

Source

itcmdb_public

Preferred

Name

22-Dihydrospinasterol

Role

alias

Source

HERB_v2

Preferred

Name

24-Ethyl-5alpha -cholest-7-en-3beta -ol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Ethyl-5alpha -cholest-7-en-3beta -ol

Role

alias

Source

HERB_v2

Preferred

Name

24alpha -Ethyllathosterol

Role

alias

Source

itcmdb_public

Preferred

Name

24alpha -Ethyllathosterol

Role

alias

Source

HERB_v2

Preferred

Name

5alpha -Stigmast-7-en-3beta -ol

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha -Stigmast-7-en-3beta -ol

Role

alias

Source

HERB_v2

Preferred

Name

5alpha -stigma-7-en-3beta -ol

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha -stigma-7-en-3beta -ol

Role

alias

Source

HERB_v2

Preferred

Name

7-Stigmasten-3beta -ol

Role

alias

Source

itcmdb_public

Preferred

Name

7-Stigmasten-3beta -ol

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

药用蒲公英YAO YONG PU GONG YINGOfficinal Dandel ion(3beta ,5alpha )-Stigmast-7-en-3-ol16,17,25,26-Tetrahydro-Elasterol22,23-Dihydro-a-spinasterol22-Dihydrospinasterol24-Ethyl-5alpha -cholest-7-en-3beta -ol24alpha -Ethyllathosterol5alpha -Stigmast-7-en-3beta -ol5alpha -stigma-7-en-3beta -ol7-Stigmasten-3beta -ol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011436

Tcmid

2035025251

Sym Map

SMIT17798

Pub Chem

131751392

Tcmbank

TCMBANKIN036757

Etcm Ingredient

5alpha-Stigmast-7-en-3beta-ol

Itcmdb Generated

ITX-INGREDIENT-560D4411AA72ITX-INGREDIENT-CAA3F99F3C37

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H50O/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/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1

Mol Wt

414.7180000000002

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])C3=C([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]

Mol Log P

8.02480000000001

In Ch Ikey

YSKVBPGQYRAUQO-BSTNUWHUSA-N

Tcm Name

药用蒲公英

Tcm Name2

YAO YONG PU GONG YING

Mol2 Path

/TCM_database/2003_3d_all/7929.mol2

Reference

6660

Num Hdonors

Tcm Name En

Officinal Dandel ion

Drug Likeness

0.436

Num Hacceptors

Isomeric Smiles

CC[C@@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

Canonical Smiles

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

Herb Alias Names

22-Dihydrospinasterol7-Stigmasten-3beta -ol24alpha -Ethyllathosterol22,23-Dihydro-a-spinasterol5alpha -stigma-7-en-3beta -ol5alpha -Stigmast-7-en-3beta -ol16,17,25,26-Tetrahydro-Elasterol(3beta ,5alpha )-Stigmast-7-en-3-ol24-Ethyl-5alpha -cholest-7-en-3beta -ol

Molecular Weight

414.390

Molecular Formula

C29H50O

Molecular Formula

C29H50O

Molecular Formula

C29H50O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.412

Quantitative Estimate Of Drug Likeness（Qed）

0.436