IngredientID 3682
3,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
C23H24O8
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
- 3682
- Core Entity Id
- 7279
- Source Entity Count
- 1
- Preferred Name
- 3,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
- Name En
- Pubchem Id
- 10410309
- Smiles Canonical
- CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)OC)O)OC)O
- Molecular Formula
- C23H24O8
- Molecular Weight
- 428.4370
- Inchikey
- VSIPYJYMDXQPCZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O8/c1-11(2)14(24)9-13-8-12(6-7-16(13)28-3)21-20(27)19(26)18-17(31-21)10-15(25)22(29-4)23(18)30-5/h6-8,10,14,24-25,27H,1,9H2,2-5H3
- Isomeric Smiles
- CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3765
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7-Dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007773
Tcmid
5915
Pub Chem
10410309
Tcmbank
TCMBANKIN013865
Etcm Ingredient
3,7-Dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-52B6C3C03088
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O8/c1-11(2)14(24)9-13-8-12(6-7-16(13)28-3)21-20(27)19(26)18-17(31-21)10-15(25)22(29-4)23(18)30-5/h6-8,10,14,24-25,27H,1,9H2,2-5H3
Mol Wt
428.4370000000002
Smiles
CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)OC)O)OC)O
Mol Log P
3.376500000000003
In Ch Ikey
VSIPYJYMDXQPCZ-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.49
Num Hacceptors
8
Isomeric Smiles
CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)OC)O
Canonical Smiles
CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)OC)O
Molecular Weight
428.150
Molecular Formula
C23H24O8
Molecular Formula
C23H24O8
Molecular Formula
C23H24O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.492
Quantitative Estimate Of Drug Likeness（Qed）
0.490