IngredientID 8598
(7s,8r)-3,3',5-trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
C21H26O7
Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8598
- Core Entity Id
- 12727
- Source Entity Count
- 1
- Preferred Name
- (7s,8r)-3,3',5-trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
- Name En
- Pubchem Id
- 56838440
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)CCCO
- Molecular Formula
- C21H26O7
- Molecular Weight
- 390.1700
- Inchikey
- FVHJOQIXLMDURD-MGPUTAFESA-N
- Inchi
- InChI=1S/C21H26O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h7-10,15,20,22-24H,4-6,11H2,1-3H3/t15-,20+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.1000
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 97.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(7S,8R)-3,3',5-Trimethoxy-4',7-Epoxy-8,5'-Neolignan-4,9,9'-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(7S,8R)-3,3',5-Trimethoxy-4',7-Epoxy-8,5'-Neolignan-4,9,9'-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(7S,8R)-3,3',5-Trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(7S,8R)-3,3',5-trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7s,8r)-3,3',5-trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(7s,8r)-3,3',5-trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013463
Tcmid
41996
Sym Map
SMIT19889
Tcmbank
TCMBANKIN025386
Etcm Ingredient
(7S,8R)-3,3',5-Trimethoxy-4',7-epoxy-8,5'-neolignan-4,9,9'-triol
Itcmdb Generated
ITX-INGREDIENT-4A9028B902ACITX-INGREDIENT-FF660546B225
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v2
Suppress
0
Molecular Weight
390.170
Molecular Formula
C21H26O7
Fda Maximum Daily Dose (Fdamdd)
0.311
Quantitative Estimate Of Drug Likeness（Qed）
0.637