Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2565
- Core Entity Id
- 6038
- Source Entity Count
- 1
- Preferred Name
- (2r,3r)-lespedezaflavanone c
- Name En
- Pubchem Id
- 14542252
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
- Molecular Formula
- C25H28O6
- Molecular Weight
- 424.4930
- Inchikey
- WFHBGCVPESHDKZ-BJKOFHAPSA-N
- Inchi
- InChI=1S/C25H28O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,23-24,26-28,30H,7,9H2,1-4H3/t23-,24+/m0/s1
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4981
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R)-Lespedezaflavanone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r)-lespedezaflavanone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r)-lespedezaflavanone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r)-lespedezaflavanone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
126026-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
126026-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463256
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463256
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7052282
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7052282
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one126026-21-9CHEMBL463256SCHEMBL7052282
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006454
Npass
NPC278476
Tcmid
12675
Pub Chem
14542252
Tcmbank
TCMBANKIN041350
Etcm Ingredient
(2R,3R)-Lespedezaflavanone C
Itcmdb Generated
ITX-INGREDIENT-C6C468130E4B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,23-24,26-28,30H,7,9H2,1-4H3/t23-,24+/m0/s1
Mol Wt
424.4930000000002
Smiles
CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Mol Log P
4.498100000000006
In Ch Ikey
WFHBGCVPESHDKZ-BJKOFHAPSA-N
Mol2 Path
/TCM_database/2007_3d_all/12681.mol2
Reference
3090, 5038
Num Hdonors
4
Drug Likeness
0.527
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Herb Alias Names
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneCHEMBL463256SCHEMBL7052282126026-21-9
Molecular Weight
424.190
Molecular Weight
424.5 g/mol
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.527