IngredientID 1241
2,6-dihydroxy-4-[(e)-7-hydroxy-3,7-dimethyl-octa-2-enyloxy]benzophenone
C23H28O5
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1241
- Core Entity Id
- 4573
- Source Entity Count
- 1
- Preferred Name
- 2,6-dihydroxy-4-[(e)-7-hydroxy-3,7-dimethyl-octa-2-enyloxy]benzophenone
- Name En
- Pubchem Id
- 11349632
- Smiles Canonical
- CC(=CCOC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)CCCC(C)(C)O
- Molecular Formula
- C23H28O5
- Molecular Weight
- 384.4720
- Inchikey
- SZWIKNYZJWNAEK-LFIBNONCSA-N
- Inchi
- InChI=1S/C23H28O5/c1-16(8-7-12-23(2,3)27)11-13-28-18-14-19(24)21(20(25)15-18)22(26)17-9-5-4-6-10-17/h4-6,9-11,14-15,24-25,27H,7-8,12-13H2,1-3H3/b16-11+
- Isomeric Smiles
- C/C(=C\COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)/CCCC(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5951
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Dihydroxy-4-[(E)-7-hydroxy-3,7-dimethylocta-2-enyloxy]-benzophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-7-hydroxy-3,7-dimethyl-octa-2-enyloxy]benzophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-7-hydroxy-3,7-dimethyl-octa-2-enyloxy]benzophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dihydroxy-4-[(e)-7-hydroxy-3,7-dimethyl-octa-2-enyloxy]benzophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,6-Dihydroxy-4-[(E)-7-hydroxy-3,7-dimethylocta-2-enyloxy]-benzophenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004881
Tcmid
5908
Pub Chem
11349632
Tcmbank
TCMBANKIN013402
Etcm Ingredient
2,6-Dihydroxy-4-[(E)-7-hydroxy-3,7-dimethylocta-2-enyloxy]-benzophenone
Itcmdb Generated
ITX-INGREDIENT-F4880CF648CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O5/c1-16(8-7-12-23(2,3)27)11-13-28-18-14-19(24)21(20(25)15-18)22(26)17-9-5-4-6-10-17/h4-6,9-11,14-15,24-25,27H,7-8,12-13H2,1-3H3/b16-11+
Mol Wt
384.4720000000002
Smiles
CC(=CCOC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)CCCC(C)(C)O
Mol Log P
4.595100000000005
In Ch Ikey
SZWIKNYZJWNAEK-LFIBNONCSA-N
Num Hdonors
3
Drug Likeness
0.435
Num Hacceptors
5
Isomeric Smiles
C/C(=C\COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)/CCCC(C)(C)O
Canonical Smiles
CC(=CCOC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)CCCC(C)(C)O
Molecular Weight
384.190
Molecular Formula
C23H28O5
Molecular Formula
C23H28O5
Molecular Formula
C23H28O5
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.186
Quantitative Estimate Of Drug Likeness（Qed）
0.435