Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30467
- Core Entity Id
- 37051
- Source Entity Count
- 1
- Preferred Name
- Pongamol
- Name En
- Pubchem Id
- 689051
- Smiles Canonical
- COC1=C(C=CC2=C1C=CO2)C(=O)C=C(C3=CC=CC=C3)O
- Molecular Formula
- C18H14O4
- Molecular Weight
- 294.3060
- Inchikey
- XTLSKKJNOIMMBK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
- Isomeric Smiles
- COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 3.8971
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pongamol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pongamol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pongamol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pongamol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-methoxybenzofuran-5-yl)-3-phenylpropane-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-methoxybenzofuran-5-yl)-3-phenylpropane-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
484-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
484-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
8Y19QCY6I4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8Y19QCY6I4
Role
alias
Source
HERB_v2
Preferred
No
Name
BIDD:ER0486
Role
alias
Source
HERB_v2
Preferred
No
Name
BIDD:ER0486
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50351019
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50351019
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 414-540-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 414-540-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanceolatin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanceolatin C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8Y19QCY6I4
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8Y19QCY6I4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione1-(4-methoxybenzofuran-5-yl)-3-phenylpropane-1,3-dione484-33-38Y19QCY6I4BIDD:ER0486DTXSID50351019EC 414-540-3Lanceolatin CUNII-8Y19QCY6I4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040544
Npass
NPC263676
Tcmid
17694
Pub Chem
689051
Tcmbank
TCMBANKIN017663
Etcm Ingredient
Pongamol
Itcmdb Generated
ITX-INGREDIENT-A2D7EBF21DBB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
Mol Wt
294.3059999999999
Smiles
COC1=C(C=CC2=C1C=CO2)C(=O)C=C(C3=CC=CC=C3)O
Mol Log P
3.897100000000003
In Ch Ikey
XTLSKKJNOIMMBK-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.529
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC=CC=C3
Canonical Smiles
COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC=CC=C3
Herb Alias Names
484-33-3Lanceolatin C1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-8Y19QCY6I41-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dioneUNII-8Y19QCY6I4DTXSID50351019EC 414-540-31-(4-methoxybenzofuran-5-yl)-3-phenylpropane-1,3-dioneBIDD:ER0486
Molecular Weight
294.090
Molecular Formula
C18H14O4
Molecular Formula
C18H14O4
Molecular Formula
C18H14O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.529