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
- 26258
- Core Entity Id
- 32377
- Source Entity Count
- 1
- Preferred Name
- Methyl leptol b
- Name En
- Pubchem Id
- 5319700
- Smiles Canonical
- CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC
- Molecular Formula
- C16H22O4
- Molecular Weight
- 278.3480
- Inchikey
- XLKJBEGLMREUSD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O4/c1-10(17-4)14-13(18-5)9-12-11(15(14)19-6)7-8-16(2,3)20-12/h7-10H,1-6H3
- Isomeric Smiles
- CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5954
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Leptol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl leptol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl leptol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl leptol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl leptol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
194041-20-8
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethyl-5,7-dimethoxy-6-(1-methoxyethyl)-2H-1-benzopyran
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-6-(1-methoxyethyl)-2,2-dimethyl-2H-chromene
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-6-(1-methoxyethyl)-2,2-dimethylchromene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYH1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
194041-20-82,2-Dimethyl-5,7-dimethoxy-6-(1-methoxyethyl)-2H-1-benzopyran5,7-dimethoxy-6-(1-methoxyethyl)-2,2-dimethyl-2H-chromene5,7-dimethoxy-6-(1-methoxyethyl)-2,2-dimethylchromeneAC1NSYH1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035293
Npass
NPC120445
Tcmid
14543
Sym Map
SMIT16659
Pub Chem
5319700
Tcmbank
TCMBANKIN008686
Etcm Ingredient
Methyl leptol B
Itcmdb Generated
ITX-INGREDIENT-4F8BA1F82E83
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H22O4/c1-10(17-4)14-13(18-5)9-12-11(15(14)19-6)7-8-16(2,3)20-12/h7-10H,1-6H3
Mol Wt
278.348
Smiles
CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC
Mol Log P
3.595400000000002
Version
v1,v2
In Ch Ikey
XLKJBEGLMREUSD-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.843
Num Hacceptors
4
Isomeric Smiles
CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC
Canonical Smiles
CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC
Molecular Weight
278.150
Molecular Weight
278.34 g/mol
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.843