IngredientID 16598

Delta 7-stigmastenol

C29H50O

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 12Ingredient: 1Target: 3Links: 15

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16598
Core Entity Id: 21618
Source Entity Count: 1
Preferred Name: Delta 7-stigmastenol
Name En
Pubchem Id: 441837
Smiles Canonical: [C@]12([H])[C@@](C([H])([H])[H])([C@]3([H])[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H ])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@@](O[H])([H])C2([H])[H]
Molecular Formula: C29H50O
Molecular Weight: 414.7180
Inchikey: YSKVBPGQYRAUQO-UZSYLJJSSA-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]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id: 521-03-9
Ob Score: 25.3221
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 6
Drug Likeness: 0.4360
Polar Surface Area: 20.0000
Molecular Volume: 345.0000
Alogp: 8.0000

Names

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

Name

Delta 7-Stigmastenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Delta 7-stigmastenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Delta 7-stigmastenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

delta 7-stigmastenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

delta 7-stigmastenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

瓜蒌

Role

TCM_name

Source

TCMBank

Preferred

Name

Trichosanthes rosthornii

Role

TCM_name2

Source

TCMBank

Preferred

Name

Trichosanthes rosthornii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

16,17,25,26-Tetrahydroelasterol

Role

alias

Source

HERB_v2

Preferred

Name

16,17,25,26-Tetrahydroelasterol

Role

alias

Source

itcmdb_public

Preferred

Name

22,23-Dihydrospinasterol

Role

alias

Source

HERB_v2

Preferred

Name

22,23-Dihydrospinasterol

Role

alias

Source

itcmdb_public

Preferred

Name

24alpha-Ethyllathosterol

Role

alias

Source

HERB_v2

Preferred

Name

24alpha-Ethyllathosterol

Role

alias

Source

itcmdb_public

Preferred

Name

521-03-9

Role

alias

Source

HERB_v2

Preferred

Name

521-03-9

Role

alias

Source

itcmdb_public

Preferred

Name

7-Sitoster-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

7-Sitoster-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Schottenol

Role

alias

Source

itcmdb_public

Preferred

Name

Schottenol

Role

alias

Source

HERB_v2

Preferred

Name

Scottenol

Role

alias

Source

itcmdb_public

Preferred

Name

Scottenol

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-7-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-7-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-7-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-7-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

delta7-Stigmasten-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

delta7-Stigmasten-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

24R-ethyl-cholesta-7-en-3 beta-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

stigmast-7-en-3beta-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

太子蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Pseudostellaria heterophylla

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

瓜蒌Trichosanthes rosthornii16,17,25,26-Tetrahydroelasterol22,23-Dihydrospinasterol24alpha-Ethyllathosterol521-03-97-Sitoster-3beta-olSchottenolScottenolStigmast-7-en-3-olStigmast-7-en-3beta-oldelta7-Stigmasten-3beta-ol9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal24R-ethyl-cholesta-7-en-3 beta-ol太子蔘Pseudostellaria heterophylla13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

521-03-9

Herb

HBIN023184

Npass

NPC118004

Tcmid

247043581538900

Tcmsp

MOL000095MOL002643MOL006756

Sym Map

SMIT00939SMIT08324

Tcm Id

5065

Pub Chem

441837

Tcmbank

TCMBANKIN030980TCMBANKIN060684TCMBANKIN024749TCMBANKIN047978

Etcm Ingredient

delta 7-stigmastenol24R-ethyl-cholesta-7-en-3 beta-ol

Itcmdb Generated

ITX-INGREDIENT-0ED7002103C2ITX-INGREDIENT-2D104702B864ITX-INGREDIENT-7697575A37A1ITX-INGREDIENT-AED827092416ITX-INGREDIENT-03CACE0D2CB4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

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

Cas Id

521-03-9

Smiles

[C@]12([H])[C@@](C([H])([H])[H])([C@]3([H])[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H ])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@@](O[H])([H])C2([H])[H]

37 Flag

C Count

Mol Log P

8.02480000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

YSKVBPGQYRAUQO-UZSYLJJSSA-N

Ob Score

25.3221163525.32211635;37.42312067

Suppress

Tcm Name

瓜蒌

Tcm Name2

Trichosanthes rosthornii

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes rosthornii/3D/delta 7-stigmastenol.mol2

Num Hdonors

Tcm Name En

Trichosanthes rosthornii

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.436

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

Molecule Weight

416.81

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

Schottenol521-03-922,23-DihydrospinasterolStigmast-7-en-3beta-ol16,17,25,26-Tetrahydroelasterol7-Sitoster-3beta-olScottenol24alpha-Ethyllathosteroldelta7-Stigmasten-3beta-olStigmast-7-en-3-ol

Molecular Weight

416.400

Molecular Volume

345

Molecular Weight

417

Molecular Formula

C29H52O

Molecular Formula

C29H52O

Molecular Formula

C29H50O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.086

Quantitative Estimate Of Drug Likeness（Qed）

0.463