Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4646
- Core Entity Id
- 8355
- Source Entity Count
- 1
- Preferred Name
- 3'-methoxysecoisolariciresinol
- Name En
- Pubchem Id
- 5319490
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO
- Molecular Formula
- C21H28O7
- Molecular Weight
- 392.4480
- Inchikey
- AMVHSCBIZLVSPF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO
- Cas Id
- Ob Score
- 5.1819
- Mol Logp
- 2.1258
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Methoxysecoisolariciresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Methoxysecoisolariciresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Methoxysecoisolariciresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-methoxysecoisolariciresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-methoxysecoisolariciresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-methoxysecoisolariciresinol
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19413830
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19413830
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL19413830
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008857
Npass
NPC105178
Tcmid
14082
Tcmsp
MOL005648
Sym Map
SMIT07374
Pub Chem
5319490
Tcmbank
TCMBANKIN007110
Etcm Ingredient
3'-Methoxysecoisolariciresinol
Itcmdb Generated
ITX-INGREDIENT-14DDC9BBD16A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3
Mol Wt
392.4480000000001
Smiles
COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO
Mol Log P
2.1258
Version
v1,v2
In Ch Ikey
AMVHSCBIZLVSPF-UHFFFAOYSA-N
Ob Score
5.1819235335.1819245.182
Suppress
0
Num Hdonors
4
Drug Likeness
0.49
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO
Molecule Weight
392.49
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO
Herb Alias Names
SCHEMBL19413830
Molecular Weight
392.180
Molecular Weight
392.49
Molecular Formula
C21H28O7
Molecular Formula
C21H28O7
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.095
Quantitative Estimate Of Drug Likeness（Qed）
0.490