IngredientID 1240
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethyl-octa-2,7-dienyloxy] benzophenone
C23H26O5
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1240
- Core Entity Id
- 4572
- Source Entity Count
- 1
- Preferred Name
- 2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethyl-octa-2,7-dienyloxy] benzophenone
- Name En
- Pubchem Id
- 11338042
- Smiles Canonical
- CC(=C)CC(CC(=CCOC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)C)O
- Molecular Formula
- C23H26O5
- Molecular Weight
- 382.4560
- Inchikey
- QDLLLVHQQOHZHP-CXUHLZMHSA-N
- Inchi
- InChI=1S/C23H26O5/c1-15(2)11-18(24)12-16(3)9-10-28-19-13-20(25)22(21(26)14-19)23(27)17-7-5-4-6-8-17/h4-9,13-14,18,24-26H,1,10-12H2,2-3H3/b16-9+
- Isomeric Smiles
- CC(=C)CC(C/C(=C/COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)/C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3711
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Dihydroxy-4-[(E)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy]benzophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethyl-octa-2,7-dienyloxy] benzophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethyl-octa-2,7-dienyloxy] benzophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethyl-octa-2,7-dienyloxy] benzophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy] benzophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy] benzophenone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-Dihydroxy-4-[(E)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy]benzophenone2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy] benzophenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004880
Tcmid
5907
Pub Chem
11338042
Tcmbank
TCMBANKIN027999
Etcm Ingredient
2,6-Dihydroxy-4-[(E)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy]benzophenone
Itcmdb Generated
ITX-INGREDIENT-55D08F1EFB06
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O5/c1-15(2)11-18(24)12-16(3)9-10-28-19-13-20(25)22(21(26)14-19)23(27)17-7-5-4-6-8-17/h4-9,13-14,18,24-26H,1,10-12H2,2-3H3/b16-9+
Mol Wt
382.4560000000001
Smiles
CC(=C)CC(CC(=CCOC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)C)O
Mol Log P
4.371100000000006
In Ch Ikey
QDLLLVHQQOHZHP-CXUHLZMHSA-N
Num Hdonors
3
Drug Likeness
0.443
Num Hacceptors
5
Isomeric Smiles
CC(=C)CC(C/C(=C/COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)/C)O
Canonical Smiles
CC(=C)CC(CC(=CCOC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)C)O
Herb Alias Names
2,6-dihydroxy-4-[(e)-5-hydroxy-3,7-dimethylocta-2,7-dienyloxy] benzophenone
Molecular Weight
382.180
Molecular Weight
382.4 g/mol
Molecular Formula
C23H26O5
Molecular Formula
C23H26O5
Molecular Formula
C23H26O5
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.443