IngredientID 4475
3-hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octa-dienyl)-5-methoxy-benzo[1,2-c]furan-2-one
C19H22O5
Relationship Network
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Herb: 1Ingredient: 1Target: 3Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4475
- Core Entity Id
- 8163
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octa-dienyl)-5-methoxy-benzo[1,2-c]furan-2-one
- Name En
- Pubchem Id
- 11724174
- Smiles Canonical
- CC(=CC(=O)CC(=CCC1=C(C=C2COC(=O)C2=C1O)OC)C)C
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- BFNRWRVOUBCLCW-LFYBBSHMSA-N
- Inchi
- InChI=1S/C19H22O5/c1-11(2)7-14(20)8-12(3)5-6-15-16(23-4)9-13-10-24-19(22)17(13)18(15)21/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+
- Isomeric Smiles
- CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4854
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octadienyl)-5-methoxy-benzo[1,2-c]furan-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octa-dienyl)-5-methoxy-benzo[1,2-c]furan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octa-dienyl)-5-methoxy-benzo[1,2-c]furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octa-dienyl)-5-methoxy-benzo[1,2-c]furan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-Hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octadienyl)-5-methoxy-benzo[1,2-c]furan-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008652
Npass
NPC127991
Tcmid
10054
Pub Chem
11724174
Tcmbank
TCMBANKIN034287
Etcm Ingredient
3-Hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octadienyl)-5-methoxy-benzo[1,2-c]furan-2-one
Itcmdb Generated
ITX-INGREDIENT-F3B85E5F61F3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O5/c1-11(2)7-14(20)8-12(3)5-6-15-16(23-4)9-13-10-24-19(22)17(13)18(15)21/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+
Mol Wt
330.3800000000001
Smiles
CC(=CC(=O)CC(=CCC1=C(C=C2COC(=O)C2=C1O)OC)C)C
Mol Log P
3.485400000000002
In Ch Ikey
BFNRWRVOUBCLCW-LFYBBSHMSA-N
Num Hdonors
1
Drug Likeness
0.491
Num Hacceptors
5
Isomeric Smiles
CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C
Canonical Smiles
CC(=CC(=O)CC(=CCC1=C(C=C2COC(=O)C2=C1O)OC)C)C
Molecular Weight
330.150
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.465
Quantitative Estimate Of Drug Likeness（Qed）
0.611