IngredientID 23128

Ixerochinolide

C23H24O6

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23128
Core Entity Id: 28896
Source Entity Count: 1
Preferred Name: Ixerochinolide
Name En
Pubchem Id: 11176927
Smiles Canonical: C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O
Molecular Formula: C23H24O6
Molecular Weight: 396.4390
Inchikey: BBTINGNPUAXELD-QPOFKBRPSA-N
Inchi: InChI=1S/C23H24O6/c1-11-8-18(28-19(26)9-14-4-6-15(24)7-5-14)21-13(3)23(27)29-22(21)20-12(2)17(25)10-16(11)20/h4-7,16-18,20-22,24-25H,1-3,8-10H2/t16-,17-,18+,20-,21+,22+/m0/s1
Isomeric Smiles: C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O
Cas Id
Ob Score
Mol Logp: 2.4574
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 3
Drug Likeness: 0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ixerochinolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ixerochinolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ixerochinolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ixerochinolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

山苦荬

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN KU MAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

China Ixeris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno(4,5-b)furan-4-yl (4-hydroxyphenyl)acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate

Role

alias

Source

HERB_v2

Preferred

Name

8-O-p-hydroxyphenylacetylintegrifolin

Role

alias

Source

itcmdb_public

Preferred

Name

8-O-p-hydroxyphenylacetylintegrifolin

Role

alias

Source

HERB_v2

Preferred

Name

853398-97-7

Role

alias

Source

HERB_v2

Preferred

Name

853398-97-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66100

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66100

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134615

Role

alias

Source

HERB_v2

Preferred

Name

Q27134615

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

山苦荬SHAN KU MAIChina Ixeris(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno(4,5-b)furan-4-yl (4-hydroxyphenyl)acetate(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate8-O-p-hydroxyphenylacetylintegrifolin853398-97-7CHEBI:66100Q27134615[(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031397

Npass

NPC29768

Tcmid

11799

Pub Chem

11176927

Tcmbank

TCMBANKIN048723

Etcm Ingredient

Ixerochinolide

Itcmdb Generated

ITX-INGREDIENT-C8D360CFD804

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H24O6/c1-11-8-18(28-19(26)9-14-4-6-15(24)7-5-14)21-13(3)23(27)29-22(21)20-12(2)17(25)10-16(11)20/h4-7,16-18,20-22,24-25H,1-3,8-10H2/t16-,17-,18+,20-,21+,22+/m0/s1

Mol Wt

396.4390000000001

Mol Log P

2.457400000000001

In Ch Ikey

BBTINGNPUAXELD-QPOFKBRPSA-N

Tcm Name

山苦荬

Tcm Name2

SHAN KU MAI

Mol2 Path

/TCM_database/2007_3d_all/11802.mol2

Reference

2527

Num Hdonors

Tcm Name En

China Ixeris

Drug Likeness

0.463

Num Hacceptors

Isomeric Smiles

C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O

Canonical Smiles

C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O

Herb Alias Names

8-O-p-hydroxyphenylacetylintegrifolinCHEBI:66100(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate[(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate((3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-(4-hydroxyphenyl)acetate(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno(4,5-b)furan-4-yl (4-hydroxyphenyl)acetateQ27134615853398-97-7

Molecular Weight

396.160

Molecular Weight

396.4 g/mol

Molecular Formula

C23H24O6

Molecular Formula

C23H24O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.874

Quantitative Estimate Of Drug Likeness（Qed）

0.463