IngredientID 32625

Saringosterol

C29H48O2

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Herb: 5Ingredient: 1Reference: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32625
Core Entity Id: 39454
Source Entity Count: 1
Preferred Name: Saringosterol
Name En
Pubchem Id: 14161394
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])(C([ H])=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C29H48O2
Molecular Weight: 428.7010
Inchikey: OPGVEUGCNGNPSX-SVSQYMGHSA-N
Inchi: InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1
Isomeric Smiles: C[C@H](CCC(C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Cas Id: 6901-60-6
Ob Score: 43.4760
Mol Logp: 6.9157
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 6
Drug Likeness: 0.4510
Polar Surface Area: 40.0000
Molecular Volume: 339.0000
Alogp: 7.0000

Names

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

Name

Saringosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Saringosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Saringosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saringosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

saringosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

海藻

Role

TCM_name

Source

TCMBank

Preferred

Name

Sargassum pallidum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sargassum pallidum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-isopropylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-isopropylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

24-hydroxy-24-vinylcholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-hydroxy-24-vinylcholesterol

Role

alias

Source

HERB_v2

Preferred

Name

24-vinyl-cholest-5-ene-3beta,24-diol

Role

alias

Source

HERB_v2

Preferred

Name

24-vinyl-cholest-5-ene-3beta,24-diol

Role

alias

Source

TCMBank

Preferred

Name

24-vinyl-cholest-5-ene-3beta,24-diol

Role

alias

Source

itcmdb_public

Preferred

Name

6901-60-6 (racemic)

Role

alias

Source

itcmdb_public

Preferred

Name

6901-60-6 (racemic)

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL252366

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL252366

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL252366

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001045582

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001045582

Role

alias

Source

HERB_v2

Preferred

Name

LMST01040167

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL23567091

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL23567091

Role

alias

Source

HERB_v2

Preferred

Name

Saringosterol

Role

alias

Source

TCMBank

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

Aliases

Additional names normalized into the restored final schema.

海藻Sargassum pallidum(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-isopropylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol24-hydroxy-24-vinylcholesterol24-vinyl-cholest-5-ene-3beta,24-diol6901-60-6 (racemic)CHEMBL252366DTXSID001045582LMST01040167SCHEMBL235670919.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 medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

6901-60-6

Herb

HBIN043161

Npass

NPC164840

Tcmid

19352

Tcmsp

MOL010615

Sym Map

SMIT00787

Pub Chem

14161394

Tcmbank

TCMBANKIN046015

Etcm Ingredient

Saringosterol

Itcmdb Generated

ITX-INGREDIENT-E4AFDCA45995

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1

Mol Wt

428.7010000000002

Cas Id

6901-60-6

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])(C([ H])=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

6.915700000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

OPGVEUGCNGNPSX-SVSQYMGHSA-N

Ob Score

43.47643.47604243.47604204

Suppress

Tcm Name

海藻

Tcm Name2

Sargassum pallidum

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/海藻/Sargassum pallidum/structure/saringosterol.mol2

Num Hdonors

Tcm Name En

Sargassum pallidum

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

0.451

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

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

Molecule Weight

426.31

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

24-vinyl-cholest-5-ene-3beta,24-diol6901-60-6 (racemic)(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-isopropylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-olCHEMBL25236624-hydroxy-24-vinylcholesterolSCHEMBL23567091DTXSID001045582

Molecular Weight

428.370

Molecular Volume

339

Molecular Weight

429

Molecule Formula

C29H48O2

Molecular Formula

C29H48O2

Molecular Formula

C29H48O2

Molecular Formula

C29H48O2

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.735

Quantitative Estimate Of Drug Likeness（Qed）

0.451