IngredientID 13011

Britanin

C19H26O7

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 8Ingredient: 1Reference: 2Target: 9Links: 20

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13011
Core Entity Id: 17631
Source Entity Count: 1
Preferred Name: Britanin
Name En
Pubchem Id: 14466541
Smiles Canonical: CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2
Molecular Formula: C19H26O7
Molecular Weight: 366.4100
Inchikey: JXEGMONJOSAULB-IZZBGLMFSA-N
Inchi: InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2
Cas Id
Ob Score: 33.7326
Mol Logp: 1.3745
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 2
Drug Likeness: 0.4480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Britanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Britanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Britanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

britanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

britanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3AR,4S,4AS,5R,7S,7AS,8R,9AS)-7-(ACETYLOXY)-5-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXO-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-4-YL ACETATE

Role

alias

Source

TCMBank

Preferred

Name

1212165-89-3

Role

alias

Source

TCMBank

Preferred

Name

33627-28-0

Role

alias

Source

HERB_v2

Preferred

Name

33627-28-0

Role

alias

Source

itcmdb_public

Preferred

Name

AC-31292

Role

alias

Source

itcmdb_public

Preferred

Name

AC-31292

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030501992

Role

alias

Source

TCMBank

Preferred

Name

AKOS037514495

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037514495

Role

alias

Source

HERB_v2

Preferred

Name

BG01654699

Role

alias

Source

TCMBank

Preferred

Name

Britanin

Role

alias

Source

TCMBank

Preferred

Name

Britannin

Role

alias

Source

itcmdb_public

Preferred

Name

Britannin

Role

alias

Source

HERB_v2

Preferred

Name

C19H26O7

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1165708

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1165708

Role

alias

Source

itcmdb_public

Preferred

Name

EX-A6710

Role

alias

Source

HERB_v2

Preferred

Name

EX-A6710

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3005

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3005

Role

alias

Source

HERB_v2

Preferred

Name

MCULE-4724847409

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-524-486

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL16677163

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16677163

Role

alias

Source

HERB_v2

Preferred

Name

STOCK1N-50176

Role

alias

Source

TCMBank

Preferred

Name

ZINC4073932

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

acetic acid [(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetoxy-8-hydroxy-2-keto-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[5,6-d]furan-9-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

[(3As,5R,5As,6S,8S,8Ar,9S,9Ar)-6-Acetoxy-8-Hydroxy-5,8A-Dimethyl-1-Methylene-2-Oxo-4,5,5A,6,7,8,9,9A-Octahydro-3Ah-Azuleno[6,5-B]Furan-9-Yl] Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(3as,5r,5as,6s,8s,8ar,9s,9ar)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-9-yl] acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

CHEMBL4756991

Role

alias

Source

HERB_v2

Preferred

Name

[(3As,5R,5aS,6S,8S,8aR,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-2-keto-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[5,6-d]furan-9-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ester

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3AR,4S,4AS,5R,7S,7AS,8R,9AS)-7-(ACETYLOXY)-5-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXO-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-4-YL ACETATE1212165-89-333627-28-0AC-31292AKOS030501992AKOS037514495BG01654699BritanninC19H26O7CHEMBL1165708EX-A6710HY-N3005MCULE-4724847409MolPort-002-524-486SCHEMBL16677163STOCK1N-50176ZINC4073932[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ethanoate[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetateacetic acid [(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetoxy-8-hydroxy-2-keto-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[5,6-d]furan-9-yl] esteracetic acid [(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ester[(3As,5R,5As,6S,8S,8Ar,9S,9Ar)-6-Acetoxy-8-Hydroxy-5,8A-Dimethyl-1-Methylene-2-Oxo-4,5,5A,6,7,8,9,9A-Octahydro-3Ah-Azuleno[6,5-B]Furan-9-Yl] AcetateCHEMBL4756991[(3As,5R,5aS,6S,8S,8aR,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate[(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate[(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ethanoateacetic acid [(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-2-keto-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[5,6-d]furan-9-yl] esteracetic acid [(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018848HBIN007990

Npass

NPC116603NPC27939

Tcmid

2615

Tcmsp

MOL004094MOL004109

Sym Map

SMIT01301SMIT06070SMIT06082

Tcm Id

21040245186118

Pub Chem

14466541286761531550124721441

Tcmbank

TCMBANKIN000014TCMBANKIN004439

Etcm Ingredient

britanin[(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Itcmdb Generated

ITX-INGREDIENT-1764BE31FD75ITX-INGREDIENT-ABA3D294E852

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1

Mol Wt

366.4100000000001

Smiles

CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

Mol Log P

1.3745

Version

v1,v2

In Ch Ikey

JXEGMONJOSAULB-IZZBGLMFSA-N

Ob Score

33.73261425

Suppress

Num Hdonors

Drug Likeness

0.448

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

Molecule Weight

366.407|366.45

Canonical Smiles

CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

Herb Alias Names

Britannin33627-28-0[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetateCHEMBL1165708SCHEMBL16677163EX-A6710HY-N3005AKOS037514495AC-31292

Molecular Weight

366.170

Molecular Weight

366.4 g/mol

Molecule Formula

C19H26O7

Molecular Formula

C19H26O7

Molecular Formula

C19H26O7

Molecular Formula

C19H26O7

Num Rotatable Bonds

Link Ingredient Id

1301.0

Fda Maximum Daily Dose (Fdamdd)

0.618

Quantitative Estimate Of Drug Likeness（Qed）

0.448