Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9890
- Core Entity Id
- 14161
- Source Entity Count
- 1
- Preferred Name
- Ailanthoidol
- Name En
- Pubchem Id
- 5316929
- Smiles Canonical
- COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)C=CCO
- Molecular Formula
- C19H18O5
- Molecular Weight
- 326.3480
- Inchikey
- ZDQCRQVGMKIBPN-ONEGZZNKSA-N
- Inchi
- InChI=1S/C19H18O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h3-6,8-11,20-21H,7H2,1-2H3/b4-3+
- Isomeric Smiles
- COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)/C=C/CO
- Cas Id
- Ob Score
- Mol Logp
- 3.8281
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ailanthoidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ailanthoidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ailanthoidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ailanthoidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-(5-(3-Hydroxyprop-1-en-1-yl)-7-methoxybenzofuran-2-yl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-(5-(3-Hydroxyprop-1-en-1-yl)-7-methoxybenzofuran-2-yl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
156398-61-7
Role
alias
Source
HERB_v2
Preferred
No
Name
156398-61-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-1-benzofuran-2-yl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761327
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761327
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0144263
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0144263
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-70650
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-70650
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8449
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8449
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-(5-(3-Hydroxyprop-1-en-1-yl)-7-methoxybenzofuran-2-yl)-2-methoxyphenol156398-61-74-(5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-1-benzofuran-2-yl)-2-methoxyphenol4-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenolAKOS040761327CS-0144263DA-70650HY-N8449
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014941
Npass
NPC256324
Tcmid
776
Pub Chem
5316929
Tcmbank
TCMBANKIN044509
Etcm Ingredient
Ailanthoidol
Itcmdb Generated
ITX-INGREDIENT-7C952983AC7A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h3-6,8-11,20-21H,7H2,1-2H3/b4-3+
Mol Wt
326.3480000000001
Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)C=CCO
Mol Log P
3.828100000000003
In Ch Ikey
ZDQCRQVGMKIBPN-ONEGZZNKSA-N
Mol2 Path
/TCM_database/2007_3d_all/00776.mol2
Reference
1521, 2176, 5408
Num Hdonors
2
Drug Likeness
0.745
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)/C=C/CO
Canonical Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)C=CCO
Herb Alias Names
156398-61-74-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol4-(5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-1-benzofuran-2-yl)-2-methoxyphenolHY-N8449AKOS040761327DA-70650CS-0144263(E)-4-(5-(3-Hydroxyprop-1-en-1-yl)-7-methoxybenzofuran-2-yl)-2-methoxyphenol
Molecular Weight
326.120
Molecular Weight
326.3 g/mol
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.853
Quantitative Estimate Of Drug Likeness（Qed）
0.745