Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4629
- Core Entity Id
- 8335
- Source Entity Count
- 1
- Preferred Name
- 3'-methoxylupinifolin
- Name En
- Pubchem Id
- 15677603
- Smiles Canonical
- CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
- Molecular Formula
- C26H28O6
- Molecular Weight
- 436.5040
- Inchikey
- NACCPUJWYYFCBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5058
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-methoxylupinifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-methoxylupinifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-methoxylupinifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
144049-80-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
144049-80-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185538
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185538
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140447
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140447
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
144049-80-95-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-one5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-oneCHEBI:185538LMPK12140447
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008837
Npass
NPC85540
Tcmid
37831
Pub Chem
15677603
Tcmbank
TCMBANKIN009150
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3
Mol Wt
436.5040000000001
Smiles
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Mol Log P
5.505800000000006
In Ch Ikey
NACCPUJWYYFCBC-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.615
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Herb Alias Names
5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-oneCHEBI:185538LMPK12140447144049-80-9
Molecular Weight
436.5 g/mol
Molecular Formula
C26H28O6
Molecular Formula
C26H28O6
Num Rotatable Bonds
4