IngredientID 13413

Calaxin

C19H20O6

Relationship Network

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

Click a node to open it in a new tab

Herb: 3Ingredient: 1Target: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13413
Core Entity Id: 18078
Source Entity Count: 1
Preferred Name: Calaxin
Name En
Pubchem Id: 5281431
Smiles Canonical: CC1=CC2C(C(CC3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2
Molecular Formula: C19H20O6
Molecular Weight: 344.3630
Inchikey: RYBHZNMPMHOBAR-IRNKKCRZSA-N
Inchi: InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1
Isomeric Smiles: C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp: 2.1640
Num H Donors: 0
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.5640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Calaxin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Calaxin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Calaxin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Calaxin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Calaxin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Calaxin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

缘毛向日葵

Role

TCM_name

Source

TCMBank

Preferred

Name

YUAN MAO XIANG RI KUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ciliate Sunflower*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

15-deoxygoiazensolide

Role

alias

Source

itcmdb_public

Preferred

Name

15-deoxygoiazensolide

Role

alias

Source

TCMBank

Preferred

Name

15-deoxygoiazensolide

Role

alias

Source

HERB_v2

Preferred

Name

15-deoxygoiazensolide

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-

Role

alias

Source

TCMBank

Preferred

Name

2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-

Role

alias

Source

HERB_v2

Preferred

Name

30412-86-3

Role

alias

Source

SymMap_v2

Preferred

Name

30412-86-3

Role

alias

Source

TCMBank

Preferred

Name

30412-86-3

Role

alias

Source

itcmdb_public

Preferred

Name

30412-86-3

Role

alias

Source

HERB_v2

Preferred

Name

C09353

Role

alias

Source

SymMap_v2

Preferred

Name

C09353

Role

alias

Source

itcmdb_public

Preferred

Name

C09353

Role

alias

Source

TCMBank

Preferred

Name

C09353

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3302

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:3302

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3302

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3302

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL189790

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL189790

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL189790

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL189790

Role

alias

Source

HERB_v2

Preferred

Name

Calaxin

Role

alias

Source

TCMBank

Preferred

Name

Calaxin

Role

alias

Source

SymMap_v2

Preferred

Name

D0VD3M

Role

alias

Source

SymMap_v2

Preferred

Name

D0VD3M

Role

alias

Source

TCMBank

Preferred

Name

DTXSID501100020

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501100020

Role

alias

Source

HERB_v2

Preferred

Name

PD179335

Role

alias

Source

itcmdb_public

Preferred

Name

PD179335

Role

alias

Source

HERB_v2

Preferred

Name

[(2Z,4R,8R,9R,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2Z,4R,8R,9R,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

缘毛向日葵YUAN MAO XIANG RI KUICiliate Sunflower*15-deoxygoiazensolide2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-30412-86-3C09353CHEBI:3302CHEMBL189790D0VD3MDTXSID501100020PD179335[(2Z,4R,8R,9R,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019340

Npass

NPC301596

Tcmid

2946

Sym Map

SMIT14551

Pub Chem

5281431

Tcmbank

TCMBANKIN046159

Etcm Ingredient

Calaxin

Itcmdb Generated

ITX-INGREDIENT-D7758DD086E4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1

Mol Wt

344.3630000000002

Mol Log P

2.164

Version

v1,v2

In Ch Ikey

RYBHZNMPMHOBAR-IRNKKCRZSA-N

Suppress

Tcm Name

缘毛向日葵

Tcm Name2

YUAN MAO XIANG RI KUI

Mol2 Path

/TCM_database/2007_3d_all/02946.mol2

Reference

658, 5090

Num Hdonors

Tcm Name En

Ciliate Sunflower*

Drug Likeness

0.564

Num Hacceptors

Isomeric Smiles

C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2

Canonical Smiles

CC1=CC2C(C(CC3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2

Herb Alias Names

30412-86-3CHEBI:330215-deoxygoiazensolide[(2Z,4R,8R,9R,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-C09353CHEMBL189790DTXSID501100020PD179335

Molecular Weight

344.130

Molecular Weight

344.4 g/mol

Molecule Formula

C19H20O6

Molecular Formula

C19H20O6

Molecular Formula

C19H20O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.295

Quantitative Estimate Of Drug Likeness（Qed）

0.566