IngredientID 19623

Galanolactone

C20H30O3

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19623
Core Entity Id: 24994
Source Entity Count: 1
Preferred Name: Galanolactone
Name En
Pubchem Id: 11141699
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(/C([H])([H])C([H])([H])O2)\C2=O)[C@]3(C([H])([H])O3)C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H] )[H]
Molecular Formula: C20H30O3
Molecular Weight: 318.4570
Inchikey: MBPTXJNHCBXMBP-SDIIOJARSA-N
Inchi: InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1
Isomeric Smiles: C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C
Cas Id
Ob Score
Mol Logp: 4.2614
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.4340
Polar Surface Area: 39.0000
Molecular Volume: 241.0000
Alogp: 4.0000

Names

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

Name

Galanolactone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Galanolactone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Galanolactone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

galanolactone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

galanolactone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

生姜

Role

TCM_name

Source

TCMBank

Preferred

Name

Zingiber officinale

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Galanolactone

Role

alias

Source

HERB_v2

Preferred

Name

(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(8S)-8,20-Epoxy-15-hydroxylabd-12-en-16-oic acid 16,15-lactone

Role

alias

Source

TCMBank

Preferred

Name

115753-79-2

Role

alias

Source

itcmdb_public

Preferred

Name

115753-79-2

Role

alias

Source

HERB_v2

Preferred

Name

115753-79-2

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone,dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-,(3E)-

Role

alias

Source

TCMBank

Preferred

Name

4CN-2115

Role

alias

Source

TCMBank

Preferred

Name

4FX4852TYQ

Role

alias

Source

HERB_v2

Preferred

Name

4FX4852TYQ

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948702

Role

alias

Source

TCMBank

Preferred

Name

BG01030793

Role

alias

Source

TCMBank

Preferred

Name

C17498

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81135

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81135

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81135

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL4520851

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4520851

Role

alias

Source

itcmdb_public

Preferred

Name

Galanolactone

Role

alias

Source

TCMBank

Preferred

Name

Galanolactone, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3916

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3916

Role

alias

Source

HERB_v2

Preferred

Name

MolPort-035-705-926

Role

alias

Source

TCMBank

Preferred

Name

W1487

Role

alias

Source

TCMBank

Preferred

Name

ZINC33831303

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

生姜Zingiber officinale(+)-Galanolactone(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one(8S)-8,20-Epoxy-15-hydroxylabd-12-en-16-oic acid 16,15-lactone115753-79-22(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-2(3H)-Furanone,dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-,(3E)-4CN-21154FX4852TYQAKOS032948702BG01030793C17498CHEBI:81135CHEMBL4520851Galanolactone, (+)-HY-N3916MolPort-035-705-926W1487ZINC338313031.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN027007

Npass

NPC264143

Tcmid

8081

Sym Map

SMIT15437

Pub Chem

1114169914615653056993665574578056450044

Tcmbank

TCMBANKIN049862

Etcm Ingredient

galanolactone

Itcmdb Generated

ITX-INGREDIENT-F689AAB12178

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1

Mol Wt

318.4570000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(/C([H])([H])C([H])([H])O2)\C2=O)[C@]3(C([H])([H])O3)C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H] )[H]

37 Flag

C Count

Mol Log P

4.261400000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

MBPTXJNHCBXMBP-SDIIOJARSA-N

Suppress

Tcm Name

生姜

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/galanolactone.mol2

Num Hdonors

Tcm Name En

Zingiber officinale

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Num H Donors

Drug Likeness

0.434

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Isomeric Smiles

C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C

Num H Acceptors

Canonical Smiles

CC1(CCCC2(C1CCC3(C2CC=C4CCOC4=O)CO3)C)C

Herb Alias Names

115753-79-2(+)-Galanolactone4FX4852TYQGalanolactone, (+)-CHEMBL4520851CHEBI:81135(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-HY-N3916

Molecular Weight

318.220

Molecular Volume

241

Molecular Weight

318

Molecule Formula

C20H30O3

Molecular Formula

C20H30O3

Molecular Formula

C20H30O3

Molecular Formula

C20H30O3

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.317

Quantitative Estimate Of Drug Likeness（Qed）

0.437