Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11536
- Core Entity Id
- 15991
- Source Entity Count
- 1
- Preferred Name
- Artepillin a
- Name En
- Pubchem Id
- 21626500
- Smiles Canonical
- CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C
- Molecular Formula
- C19H24O4
- Molecular Weight
- 316.3970
- Inchikey
- IJQHPPUNNDWTDR-FNORWQNLSA-N
- Inchi
- InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/b7-5+
- Isomeric Smiles
- CC(CO)C1CC2=C(O1)C(=CC(=C2)/C=C/C(=O)O)CC=C(C)C
- Cas Id
- Ob Score
- 68.3170
- Mol Logp
- 3.2250
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artepillin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Artepillin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Artepillin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Artepillin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Artepillin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artepillin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
114590-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
114590-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5790015
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5790015
Role
alias
Source
HERB_v2
Preferred
No
Name
artepillin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿YIN CHEN HAOCapillary Wormwood(E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid114590-54-43-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acidSCHEMBL5790015
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016972
Tcmid
1807
Tcmsp
MOL008047
Sym Map
SMIT09381
Tcm Id
6605
Pub Chem
21626500
Tcmbank
TCMBANKIN041910
Etcm Ingredient
Artepillin A
Itcmdb Generated
ITX-INGREDIENT-467B927E316F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/b7-5+
Mol Wt
316.3970000000001
Mol Log P
3.225000000000001
Version
v1,v2
In Ch Ikey
IJQHPPUNNDWTDR-FNORWQNLSA-N
Ob Score
68.31768.3171908268.317191
Suppress
0
Tcm Name
茵陈蒿
Tcm Name2
YIN CHEN HAO
Mol2 Path
/TCM_database/2007_3d_all/01807.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Capillary Wormwood
Drug Likeness
0.624
Num Hacceptors
3
Isomeric Smiles
CC(CO)C1CC2=C(O1)C(=CC(=C2)/C=C/C(=O)O)CC=C(C)C
Molecule Weight
316.43
Canonical Smiles
CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C
Herb Alias Names
114590-54-4(E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acidSCHEMBL5790015
Molecular Weight
316.170
Molecular Weight
316.4 g/mol
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.624