IngredientID 848

24-methycholesta-5,24-dienol

C28H46O

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 848
Core Entity Id: 4136
Source Entity Count: 1
Preferred Name: 24-methycholesta-5,24-dienol
Name En
Pubchem Id: 193567
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(\C([H])([H]) [H])=C(/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: C28H46O
Molecular Weight: 398.6750
Inchikey: YTFTXKBJICNYCV-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/h9,20,22-26,29H,7-8,10-17H2,1-6H3/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
Ob Score
Mol Logp: 7.6989
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 4
Drug Likeness: 0.4810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

24-Methycholesta-5,24-dienol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

24-Methycholesta-5,24-dienol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24-methycholesta-5,24-dienol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

24-methycholesta-5,24-dienol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

枸杞子

Role

TCM_name

Source

TCMBank

Preferred

Name

GOU QI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese WoIfberry Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylhept-5-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

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylhept-5-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

20780-41-0

Role

alias

Source

itcmdb_public

Preferred

Name

20780-41-0

Role

alias

Source

HERB_v2

Preferred

Name

24-Methyldesmosterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methyldesmosterol

Role

alias

Source

HERB_v2

Preferred

Name

24-methylcholesta-5,24-dien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylcholesta-5,24-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60942997

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60942997

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-5,24-dien-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-5,24-dien-3-ol #

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-5,24-dien-3.beta.-ol

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-5,24-dien-3.beta.-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-5,24-dienol

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-5,24-dienol

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

枸杞子GOU QI ZIChinese WoIfberry Fruit(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol20780-41-024-Methyldesmosterol24-methylcholesta-5,24-dien-3beta-olDTXSID60942997Ergosta-5,24-dien-3-olErgosta-5,24-dien-3-ol #Ergosta-5,24-dien-3-ol, (3.beta.)-Ergosta-5,24-dien-3.beta.-olErgosta-5,24-dienol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004434

Npass

NPC45295

Tcmid

14222142232551125512

Sym Map

SMIT16558SMIT18886

Pub Chem

193567

Tcmbank

TCMBANKIN009854

Etcm Ingredient

24-Methycholesta-5,24-dienol

Itcmdb Generated

ITX-INGREDIENT-0E4534492155ITX-INGREDIENT-92890B81A468

Attributes

Merged source attributes and domain-specific metadata.

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/h9,20,22-26,29H,7-8,10-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

Mol Wt

398.6750000000002

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(\C([H])([H]) [H])=C(/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]

Mol Log P

7.698900000000009

In Ch Ikey

YTFTXKBJICNYCV-PXBBAZSNSA-N

Tcm Name

枸杞子

Tcm Name2

GOU QI ZI

Mol2 Path

/TCM_database/2003_3d_all/5545.mol2

Reference

1371

Num Hdonors

Tcm Name En

Chinese WoIfberry Fruit

Drug Likeness

0.481

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

Canonical Smiles

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

Herb Alias Names

24-Methyldesmosterol20780-41-024-methylcholesta-5,24-dien-3beta-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olErgosta-5,24-dien-3-olErgosta-5,24-dien-3.beta.-olErgosta-5,24-dienolErgosta-5,24-dien-3-ol, (3.beta.)-Ergosta-5,24-dien-3-ol #DTXSID60942997

Molecular Weight

398.350

Molecular Formula

C28H46O

Molecular Formula

C28H46O

Molecular Formula

C28H46O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.821

Quantitative Estimate Of Drug Likeness（Qed）

0.481