IngredientID 6847

5beta-cyprinol

C27H48O5

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6847
Core Entity Id: 10790
Source Entity Count: 1
Preferred Name: 5beta-cyprinol
Name En
Pubchem Id: 5284215
Smiles Canonical: [C@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])O[H])C([H] )([H])O[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])[C@]([H])(O[H])C4([H])[H])[C@@]4([H])C1([H])[H]
Molecular Formula: C27H48O5
Molecular Weight: 452.6760
Inchikey: JNMALBXXJSWZQY-JKUZLEDPSA-N
Inchi: InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Isomeric Smiles: C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Cas Id
Ob Score: 12.5727
Mol Logp: 3.3550
Num H Donors: 5
Num H Acceptors: 5
Num Rotatable Bonds: 7
Drug Likeness: 0.4080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5Beta-Cyprinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5Beta-Cyprinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5beta-Cyprinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5beta-Cyprinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5beta-cyprinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5beta-cyprinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

青蛙胆

Role

TCM_name

Source

TCMBank

Preferred

Name

QING WA DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pond Frog Gall

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane

Role

alias

Source

HERB_v2

Preferred

Name

5b-cholestane-3a,7a,12a,26,27-pentol

Role

alias

Source

itcmdb_public

Preferred

Name

5b-cholestane-3a,7a,12a,26,27-pentol

Role

alias

Source

HERB_v2

Preferred

Name

5beta-Cholestane-3alpha,7alpha,12alpha,26,27-pentol

Role

alias

Source

HERB_v2

Preferred

Name

5beta-Cholestane-3alpha,7alpha,12alpha,26,27-pentol

Role

alias

Source

itcmdb_public

Preferred

Name

5beta-cyprinol

Role

alias

Source

TCMBank

Preferred

Name

5β-cyprinol

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:37913

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:37913

Role

alias

Source

HERB_v2

Preferred

Name

LMST04030041

Role

alias

Source

HERB_v2

Preferred

Name

LMST04030041

Role

alias

Source

itcmdb_public

Preferred

Name

Q27117311

Role

alias

Source

HERB_v2

Preferred

Name

Q27117311

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL9697311

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL9697311

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

青蛙胆QING WA DANPond Frog Gall(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane5b-cholestane-3a,7a,12a,26,27-pentol5beta-Cholestane-3alpha,7alpha,12alpha,26,27-pentol5β-cyprinolCHEBI:37913LMST04030041Q27117311SCHEMBL9697311

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011464

Npass

NPC193262

Tcmid

260564582

Tcmsp

MOL004049

Sym Map

SMIT06033

Pub Chem

5284215

Tcmbank

TCMBANKIN047418

Etcm Ingredient

5beta-Cyprinol

Itcmdb Generated

ITX-INGREDIENT-AEC2E7065DEC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Mol Wt

452.6760000000002

Smiles

[C@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])O[H])C([H] )([H])O[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])[C@]([H])(O[H])C4([H])[H])[C@@]4([H])C1([H])[H]

Mol Log P

3.355000000000003

Version

v1,v2

In Ch Ikey

JNMALBXXJSWZQY-JKUZLEDPSA-N

Ob Score

12.5727418912.57274212.573

Suppress

Tcm Name

青蛙胆

Tcm Name2

QING WA DAN

Mol2 Path

/TCM_database/2003_3d_all/1874.mol2

Reference

Num Hdonors

Tcm Name En

Pond Frog Gall

Drug Likeness

0.408

Num Hacceptors

Isomeric Smiles

C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Molecule Weight

452.75

Canonical Smiles

CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

Herb Alias Names

5beta-Cholestane-3alpha,7alpha,12alpha,26,27-pentol(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triolSCHEMBL9697311CHEBI:37913LMST040300415b-cholestane-3a,7a,12a,26,27-pentolQ271173113alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane

Molecular Weight

452.350

Molecular Weight

452.7 g/mol

Molecular Formula

C27H48O5

Molecular Formula

C27H48O5

Molecular Formula

C27H48O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.717

Quantitative Estimate Of Drug Likeness（Qed）

0.408