IngredientID 865

Ostreasterol

C28H46O

Relationship Network

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Herb: 10Ingredient: 1Target: 8Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 865
Core Entity Id: 4156
Source Entity Count: 1
Preferred Name: Ostreasterol
Name En
Pubchem Id: 53477901
Smiles Canonical: CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Molecular Formula: C28H46O
Molecular Weight: 398.6750
Inchikey: INDVLXYUCBVVKW-PXBBAZSNSA-N
Inchi: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Isomeric Smiles: C[C@H](CCC(=C)C(C)C)[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: 51297-12-2
Ob Score: 13.6150
Mol Logp: 7.5548
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ostreasterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

24-Methylene cholesterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24-Methylenecholesterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

24-methylenecholesterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

24-methylenecholesterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

24-methylenecholesterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ostreasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ostreasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ostreasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ostreasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

枸杞子; 止泻木皮; 落花生

Role

TCM_name

Source

TCMBank

Preferred

Name

GOU QI ZI; ZHI XIE MU PI; LUO HUA SHENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese WoIfberry Fruit; Droughtdysentery Holarrhena Bark; Peanut

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylenehexyl]-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

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-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

TCMBank

Preferred

Name

24-Methylenecholesterol

Role

alias

Source

TCMBank

Preferred

Name

24-methylencholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylencholesterol

Role

alias

Source

HERB_v2

Preferred

Name

24-methylene-Cholesterol

Role

alias

Source

HERB_v2

Preferred

Name

24-methylene-Cholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylene-cholest-5-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylene-cholest-5-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

24-methylene-cholest-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

474-63-5

Role

alias

Source

itcmdb_public

Preferred

Name

474-63-5

Role

alias

Source

HERB_v2

Preferred

Name

474-63-5

Role

alias

Source

TCMBank

Preferred

Name

5,24(28)-Cholestadien-24-methylen-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

5,24(28)-Cholestadien-24-methylen-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Chalinasterol

Role

alias

Source

HERB_v2

Preferred

Name

Chalinasterol

Role

alias

Source

itcmdb_public

Preferred

Name

Chalinasterol

Role

alias

Source

TCMBank

Preferred

Name

Cholesterol, 24-methylene-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholesterol, 24-methylene-

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-5,24(28)-dien-3-ol, (3beta)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Ergosta-5,24(28)-dien-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

Ergosta-5,24(28)-dien-3beta-ol (8CI)

Role

alias

Source

TCMBank

Preferred

Name

LMST01030099

Role

alias

Source

TCMBank

Preferred

Name

NSC 232664

Role

alias

Source

TCMBank

Preferred

Name

Ostreasterol

Role

alias

Source

itcmdb_public

Preferred

Name

Ostreasterol

Role

alias

Source

HERB_v2

Preferred

Name

SJ0718OYKX

Role

alias

Source

itcmdb_public

Preferred

Name

SJ0718OYKX

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

24-Methylene cholesterol24-Methylenecholesterol枸杞子; 止泻木皮; 落花生GOU QI ZI; ZHI XIE MU PI; LUO HUA SHENGChinese WoIfberry Fruit; Droughtdysentery Holarrhena Bark; Peanut(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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-[(1R)-1,5-dimethyl-4-methylenehexyl]-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-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol24-methylencholesterol24-methylene-Cholesterol24-methylene-cholest-5-en-3beta-ol474-63-55,24(28)-Cholestadien-24-methylen-3beta-olChalinasterolCholesterol, 24-methylene-Ergosta-5,24(28)-dien-3-ol, (3beta)- (9CI)Ergosta-5,24(28)-dien-3beta-olErgosta-5,24(28)-dien-3beta-ol (8CI)LMST01030099NSC 232664SJ0718OYKX

Cross References

Trusted external identifiers retained for this final record.

Cas

474-63-551297-12-2

Herb

HBIN004455HBIN038393

Npass

NPC134847NPC217531

Tcmid

1434336012

Tcmsp

MOL005439MOL010625

Sym Map

SMIT07195SMIT11642SMIT16603

Pub Chem

5347790192113

Tcmbank

TCMBANKIN021552TCMBANKIN056578TCMBANKIN059120

Etcm Ingredient

24-Methylene cholesterol24-methylenecholesterol

Itcmdb Generated

ITX-INGREDIENT-638716E00AEDITX-INGREDIENT-B8AFE69C3F3EITX-INGREDIENT-E5F448E940E3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

Mol Wt

398.6750000000002

Cas Id

51297-12-2

Smiles

CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C[C@]1([H])(O[H])C([H])([H])C(=C([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H]) C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H]

Mol Log P

7.554800000000009

Version

v1,v2

In Ch Ikey

INDVLXYUCBVVKW-PXBBAZSNSA-N

Ob Score

13.61513.61538713.6153873143.53943.53915543.53915539

Suppress

Tcm Name

枸杞子; 止泻木皮; 落花生

Tcm Name2

GOU QI ZI; ZHI XIE MU PI; LUO HUA SHENG

Mol2 Path

/TCM_database/2003_3d_all/5627.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Chinese WoIfberry Fruit; Droughtdysentery Holarrhena Bark; Peanut

Drug Likeness

0.474

Num Hacceptors

Isomeric Smiles

C[C@H](CCC(=C)C(C)C)[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

398.74412.77

Canonical Smiles

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

Herb Alias Names

ChalinasterolOstreasterol474-63-524-methylencholesterol5,24(28)-Cholestadien-24-methylen-3beta-ol24-methylene-Cholesterol24-methylene-cholest-5-en-3beta-olCholesterol, 24-methylene-SJ0718OYKX

Molecular Weight

398.350

Molecular Weight

398.66454.73

Molecular Formula

C28H46O

Molecular Formula

C28H46OC31H50O2

Molecular Formula

C28H46O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.5780.659

Quantitative Estimate Of Drug Likeness（Qed）

0.474