ITCMDBv1
IngredientID 5708

4,7-dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan

C18H18O5

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5708
Core Entity Id
9534
Source Entity Count
1
Preferred Name
4,7-dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Name En
Pubchem Id
129394
Smiles Canonical
CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O
Molecular Formula
C18H18O5
Molecular Weight
314.3370
Inchikey
DAAVAQORZATFQC-UHFFFAOYSA-N
Inchi
InChI=1S/C18H18O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,13-14,20-21H,8H2,1-2H3
Isomeric Smiles
CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O
Cas Id
Ob Score
37.0330
Mol Logp
3.0789
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.8520
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4,7-Dihydroxy-5-Methoxyl-6-Methyl-8-Formyl-Flavan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,7-Dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,7-Dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,7-dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,7-dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
121230-30-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
121230-30-6
Role
alias
Source
HERB_v2
Preferred
No
Name
142878-31-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
142878-31-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-DIHYDROXY-5-METHOXY-6-METHYL-2-PHENYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-8-CARBALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-DIHYDROXY-5-METHOXY-6-METHYL-2-PHENYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-8-CARBALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dihydroxy-5-methoxy-6-methyl-2-phenylchromane-8-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dihydroxy-5-methoxy-6-methyl-2-phenylchromane-8-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Dihydroxy-5-methoxy-6-methyl-8-formylflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Dihydroxy-5-methoxy-6-methyl-8-formylflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dihydroxyl-5-methoxyl-6-methyl-8-formyl-flavan
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Dihydroxyl-5-methoxyl-6-methyl-8-formyl-flavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dmmf
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dmmf
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dihydroxy-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-dihydroxy-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20923727
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20923727
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

121230-30-6142878-31-74,7-DIHYDROXY-5-METHOXY-6-METHYL-2-PHENYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-8-CARBALDEHYDE4,7-Dihydroxy-5-methoxy-6-methyl-2-phenylchromane-8-carbaldehyde4,7-Dihydroxy-5-methoxy-6-methyl-8-formylflavan4,7-Dihydroxyl-5-methoxyl-6-methyl-8-formyl-flavan4,7-Dmmf4,7-dihydroxy-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehydeDTXSID20923727

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010095
Npass
NPC320329
Tcmid
5984
Tcmsp
MOL013117
Sym Map
SMIT00902
Pub Chem
129394
Tcmbank
TCMBANKIN007831
Etcm Ingredient
4,7-Dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan
Itcmdb Generated
ITX-INGREDIENT-716DC76BE2DD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H18O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,13-14,20-21H,8H2,1-2H3
Mol Wt
314.337
Smiles
CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O
Mol Log P
3.078920000000002
Version
v1,v2
In Ch Ikey
DAAVAQORZATFQC-UHFFFAOYSA-N
Ob Score
37.03337.03309437.03309421
Suppress
0
Num Hdonors
2
Drug Likeness
0.852
Num Hacceptors
5
Isomeric Smiles
CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O
Molecule Weight
314.36
Canonical Smiles
CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O
Herb Alias Names
121230-30-64,7-Dihydroxy-5-methoxy-6-methyl-8-formylflavan4,7-Dmmf4,7-Dihydroxyl-5-methoxyl-6-methyl-8-formyl-flavan4,7-dihydroxy-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehydeDTXSID209237274,7-Dihydroxy-5-methoxy-6-methyl-2-phenylchromane-8-carbaldehyde142878-31-74,7-DIHYDROXY-5-METHOXY-6-METHYL-2-PHENYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-8-CARBALDEHYDE
Molecular Weight
314.120
Molecular Weight
314.3 g/mol
Molecule Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.852