IngredientID 21059

Hecogenin

C27H42O4

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Herb: 9Ingredient: 1Target: 7Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21059
Core Entity Id: 26594
Source Entity Count: 1
Preferred Name: Hecogenin
Name En
Pubchem Id: 91453
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O2)O3) [C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H42O4
Molecular Weight: 430.6290
Inchikey: QOLRLLFJMZLYQJ-LOBDNJQFSA-N
Inchi: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Cas Id: 467-55-0
Ob Score: 15.8646
Mol Logp: 4.9728
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5890
Polar Surface Area: 56.0000
Molecular Volume: 320.0000
Alogp: 4.0000

Names

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

Name

Hecogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hecogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hecogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

hecogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

hecogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

金荞麦

Role

TCM_name

Source

TCMBank

Preferred

Name

Fagopyrum dibotrys

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-HECOGENIN

Role

alias

Source

HERB_v2

Preferred

Name

(+)-HECOGENIN

Role

alias

Source

itcmdb_public

Preferred

Name

(22R,25R)-3beta-Hydroxy-5alpha-spirostan-12-one

Role

alias

Source

TCMBank

Preferred

Name

12-OXOTIGOGENIN

Role

alias

Source

HERB_v2

Preferred

Name

12-OXOTIGOGENIN

Role

alias

Source

itcmdb_public

Preferred

Name

3-beta-Hydroxy-5-alpha-spirostan-12-one

Role

alias

Source

TCMBank

Preferred

Name

3XP44JJ79F

Role

alias

Source

itcmdb_public

Preferred

Name

3XP44JJ79F

Role

alias

Source

HERB_v2

Preferred

Name

467-55-0

Role

alias

Source

TCMBank

Preferred

Name

467-55-0

Role

alias

Source

HERB_v2

Preferred

Name

467-55-0

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-Spirostan-12-one, 3beta-hydroxy-, (25R)- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000726

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000660

Role

alias

Source

TCMBank

Preferred

Name

C08902

Role

alias

Source

TCMBank

Preferred

Name

DTXSID7045310

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID7045310

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-392-4

Role

alias

Source

TCMBank

Preferred

Name

HEKOGENIN

Role

alias

Source

HERB_v2

Preferred

Name

HEKOGENIN

Role

alias

Source

itcmdb_public

Preferred

Name

Hocogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Hocogenin

Role

alias

Source

HERB_v2

Preferred

Name

NSC 115921

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000730

Role

alias

Source

TCMBank

Preferred

Name

ST5309385

Role

alias

Source

TCMBank

Preferred

Name

Spirostan-12-one, 3-hydroxy-, (3beta,5alpha,25R)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

UNII-3XP44JJ79F

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-3XP44JJ79F

Role

alias

Source

HERB_v2

Preferred

Name

gekogenin

Role

alias

Source

HERB_v2

Preferred

Name

gekogenin

Role

alias

Source

itcmdb_public

Preferred

Name

hecogenin

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

短叶龙舌兰

Role

TCM_name

Source

TCMBank

Preferred

Name

DUAN YE LONG SHE LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Narrowleaf Agave

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

金荞麦Fagopyrum dibotrys(+)-HECOGENIN(22R,25R)-3beta-Hydroxy-5alpha-spirostan-12-one12-OXOTIGOGENIN3-beta-Hydroxy-5-alpha-spirostan-12-one3XP44JJ79F467-55-05alpha-Spirostan-12-one, 3beta-hydroxy-, (25R)- (8CI)BPBio1_000726BSPBio_000660C08902DTXSID7045310EINECS 207-392-4HEKOGENINHocogeninNSC 115921Prestwick3_000730ST5309385Spirostan-12-one, 3-hydroxy-, (3beta,5alpha,25R)- (9CI)UNII-3XP44JJ79Fgekogenin2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal短叶龙舌兰DUAN YE LONG SHE LANNarrowleaf Agave

Cross References

Trusted external identifiers retained for this final record.

Cas

467-55-0

Hit

C1061

Herb

HBIN028839

Npass

NPC161035

Tcmid

9252

Tcmsp

MOL007291

Sym Map

SMIT08757

Tcm Id

3849

Pub Chem

91453

Tcmbank

TCMBANKIN041860TCMBANKIN051670

Etcm Ingredient

hecogenin

Itcmdb Generated

ITX-INGREDIENT-99F58722B210ITX-INGREDIENT-200E79A4527E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

Mol Wt

430.6290000000003

Cas Id

467-55-0

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O2)O3) [C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

4.972800000000005

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QOLRLLFJMZLYQJ-LOBDNJQFSA-N

Ob Score

15.8646319115.86463215.865

Suppress

Tcm Name

金荞麦

Tcm Name2

DUAN YE LONG SHE LAN

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/hecogenin.mol2

Reference

6, 10, 658, 1521

Num Hdonors

Tcm Name En

Fagopyrum dibotrys

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.589

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

Molecule Weight

430.69

Num H Acceptors

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1

Herb Alias Names

467-55-0Hocogeningekogenin(+)-HECOGENINUNII-3XP44JJ79FHEKOGENIN3XP44JJ79FDTXSID704531012-OXOTIGOGENIN

Molecular Weight

430.310

Molecular Volume

320

Molecular Weight

431

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.895

Quantitative Estimate Of Drug Likeness（Qed）

0.589