Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14396
- Core Entity Id
- 19168
- Source Entity Count
- 1
- Preferred Name
- Chuanxiongol
- Name En
- Pubchem Id
- 5315862
- Smiles Canonical
- CCCC=C1C2=C(C=CC=C2O)C(=O)CO1
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- MPUFGOPEVKRAGE-GHXNOFRVSA-N
- Inchi
- InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3/b12-7-
- Isomeric Smiles
- CCC/C=C\1/C2=C(C=CC=C2O)C(=O)CO1
- Cas Id
- 87421-30-5
- Ob Score
- 22.1910
- Mol Logp
- 2.7461
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chuanxiongol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chuanxiongol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chuanxiongol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chuanxiongol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chuanxiongol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1Z)-1-butylidene-8-hydroxy-4-isochromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z)-1-butylidene-8-hydroxyisochroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z)-1-butylidene-8-hydroxyisochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butylidene-8-hydroxy-1H-2-benzopyran-4(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTKT
Role
alias
Source
TCMBank
Preferred
No
Name
chuanxiongol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1Z)-1-butylidene-8-hydroxy-4-isochromanone(1Z)-1-butylidene-8-hydroxyisochroman-4-one(1Z)-1-butylidene-8-hydroxyisochromen-4-one1-Butylidene-8-hydroxy-1H-2-benzopyran-4(3H)-oneAC1NSTKT
Cross References
Trusted external identifiers retained for this final record.
Cas
87421-30-5
Herb
HBIN020509
Npass
NPC105784
Tcmid
3631
Tcmsp
MOL002123
Sym Map
SMIT04426SMIT14666
Pub Chem
5315862
Tcmbank
TCMBANKIN003930
Etcm Ingredient
Chuanxiongol
Itcmdb Generated
ITX-INGREDIENT-E55FAC7489E5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3/b12-7-
Mol Wt
218.252
Cas Id
87421-30-5
Smiles
CCCC=C1C2=C(C=CC=C2O)C(=O)CO1
Mol Log P
2.746100000000001
Version
v1,v2
In Ch Ikey
MPUFGOPEVKRAGE-GHXNOFRVSA-N
Ob Score
22.19122.1911597622.19116
Suppress
1
Num Hdonors
1
Drug Likeness
0.83
Num Hacceptors
3
Isomeric Smiles
CCC/C=C\1/C2=C(C=CC=C2O)C(=O)CO1
Molecule Weight
218.27
Canonical Smiles
CCCC=C1C2=C(C=CC=C2O)C(=O)CO1
Molecular Weight
218.090
Molecular Weight
206.24
Molecule Formula
C13H14O3
Molecular Formula
C13H14O3
Molecular Formula
C12H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
2
Link Ingredient Id
4426.0
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.830