IngredientID 15456

Kryptogenin

C27H42O4

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Herb: 11Ingredient: 1Target: 4Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15456
Core Entity Id: 20346
Source Entity Count: 1
Preferred Name: Kryptogenin
Name En
Pubchem Id: 21117640
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(=O)C4([H])[H])[C@]([H])(C([H])([H])[H])C(=O)C([H])([H])C([H] )([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H42O4
Molecular Weight: 430.6290
Inchikey: GDKGOXUWEBGZBY-WQTURIIHSA-N
Inchi: InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1
Isomeric Smiles: C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO
Cas Id: 468-99-5
Ob Score: 35.1140
Mol Logp: 4.7191
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 6
Drug Likeness: 0.5980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kryptogenin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cryptogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cryptogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cryptogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cryptogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cryptogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kryptogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kryptogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kryptogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

kryptogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

鱼儿七

Role

TCM_name

Source

TCMBank

Preferred

Name

YU ER QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Whiteflower Trillium

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3-beta,25R)-3,26-Dihydroxycholest-5-ene-16,22-dione

Role

alias

Source

TCMBank

Preferred

Name

16,22-dioxo-25S-methyl-cholest-5-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

16,22-dioxo-25S-methyl-cholest-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

3-beta,26-Dihydroxycholest-5-ene-12,22-dione

Role

alias

Source

TCMBank

Preferred

Name

3-beta,26-Dihydroxycholest-5-ene-12,22-dione [French]

Role

alias

Source

TCMBank

Preferred

Name

3beta,26-Dihydroxycholest-5-ene-16,22-dione

Role

alias

Source

TCMBank

Preferred

Name

468-99-5

Role

alias

Source

HERB_v2

Preferred

Name

468-99-5

Role

alias

Source

itcmdb_public

Preferred

Name

BXC9X8B37J

Role

alias

Source

itcmdb_public

Preferred

Name

BXC9X8B37J

Role

alias

Source

TCMBank

Preferred

Name

BXC9X8B37J

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81367

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81367

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3-beta,25R)-

Role

alias

Source

TCMBank

Preferred

Name

Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3.beta.,25R)-

Role

alias

Source

HERB_v2

Preferred

Name

Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3.beta.,25R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-5-ene-16,22-dione, 3.beta.,26-dihydroxy-, (20S,25R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-5-ene-16,22-dione, 3.beta.,26-dihydroxy-, (20S,25R)-

Role

alias

Source

HERB_v2

Preferred

Name

Cholest-5-ene-16,22-dione, 3beta,26-dihydroxy-, (20S,25R)- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Cryptogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Cryptogenin

Role

alias

Source

HERB_v2

Preferred

Name

Cryptogenine

Role

alias

Source

itcmdb_public

Preferred

Name

Cryptogenine

Role

alias

Source

TCMBank

Preferred

Name

Cryptogenine

Role

alias

Source

HERB_v2

Preferred

Name

Cryptogenine [French]

Role

alias

Source

itcmdb_public

Preferred

Name

Cryptogenine [French]

Role

alias

Source

HERB_v2

Preferred

Name

Cryptogenine [French]

Role

alias

Source

TCMBank

Preferred

Name

Kryptogenin

Role

alias

Source

HERB_v2

Preferred

Name

Kryptogenin

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 93751

Role

alias

Source

TCMBank

Preferred

Name

UNII-BXC9X8B37J

Role

alias

Source

TCMBank

Preferred

Name

cryptogenin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cryptogenin鱼儿七YU ER QIWhiteflower Trillium(3-beta,25R)-3,26-Dihydroxycholest-5-ene-16,22-dione16,22-dioxo-25S-methyl-cholest-5-en-3beta-ol3-beta,26-Dihydroxycholest-5-ene-12,22-dione3-beta,26-Dihydroxycholest-5-ene-12,22-dione [French]3beta,26-Dihydroxycholest-5-ene-16,22-dione468-99-5BXC9X8B37JCHEBI:81367Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3-beta,25R)-Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3.beta.,25R)-Cholest-5-ene-16,22-dione, 3.beta.,26-dihydroxy-, (20S,25R)-Cholest-5-ene-16,22-dione, 3beta,26-dihydroxy-, (20S,25R)- (8CI)CryptogenineCryptogenine [French]NSC 93751UNII-BXC9X8B37J

Cross References

Trusted external identifiers retained for this final record.

Cas

468-99-5

Herb

HBIN021780HBIN032289

Tcmid

4279

Tcmsp

MOL009324MOL009800

Sym Map

SMIT10469SMIT10884SMIT14802

Pub Chem

2111764056840953

Tcmbank

TCMBANKIN011818TCMBANKIN019205TCMBANKIN051101

Etcm Ingredient

Cryptogenin

Itcmdb Generated

ITX-INGREDIENT-36DDF35F2F2FITX-INGREDIENT-3F81F1CBAF55

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1

Mol Wt

430.6290000000002

Cas Id

468-99-5

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(=O)C4([H])[H])[C@]([H])(C([H])([H])[H])C(=O)C([H])([H])C([H] )([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO[H+].CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

Mol Log P

4.719100000000006

Version

v1,v2

In Ch Ikey

GDKGOXUWEBGZBY-WQTURIIHSA-N

Ob Score

35.11397535.1139753635.114

Suppress

Tcm Name

鱼儿七

Tcm Name2

YU ER QI

Mol2 Path

/TCM_database/2003_3d_all/1721.mol2

Reference

Num Hdonors

Tcm Name En

Whiteflower Trillium

Drug Likeness

0.598

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

430.69

Canonical Smiles

CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

Herb Alias Names

Kryptogenin468-99-5BXC9X8B37JCHEBI:8136716,22-dioxo-25S-methyl-cholest-5-en-3beta-olCryptogenineCholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3.beta.,25R)-Cholest-5-ene-16,22-dione, 3.beta.,26-dihydroxy-, (20S,25R)-Cryptogenine [French]

Molecular Weight

430.310

Molecular Weight

430.62

Molecule Formula

C27H42O4

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Num Rotatable Bonds

Link Ingredient Id

10469.0

Fda Maximum Daily Dose (Fdamdd)

0.585

Quantitative Estimate Of Drug Likeness（Qed）

0.598