Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68081
- Core Entity Id
- 130730
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-5,7-dimethoxy-3′,4′-methylenedioxyflavan
- Name En
- Pubchem Id
- 10336729
- Smiles Canonical
- COC1=CC2=C(CC(C(O2)C3=CC4=C(C=C3)OCO4)O)C(=C1)OC
- Molecular Formula
- C18H18O6
- Molecular Weight
- 330.1100
- Inchikey
- MMKQEVQTCAAXTI-FZKQIMNGSA-N
- Inchi
- InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.6000
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 66.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-hydroxy-5,7-dimethoxy-3′,4′-methylenedioxyflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3-hydroxy-5,7-dimethoxy-3′,4′-methylenedioxyflavan
Itcmdb Generated
ITX-INGREDIENT-74C86C8D23EE
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
330.110
Molecular Formula
C18H18O6
Fda Maximum Daily Dose (Fdamdd)
0.166
Quantitative Estimate Of Drug Likeness（Qed）
0.933