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
- 24434
- Core Entity Id
- 30347
- Source Entity Count
- 1
- Preferred Name
- Lespedezol d4
- Name En
- Pubchem Id
- 74223810
- Smiles Canonical
- CC(=CCC12COC3=C(C1OC4=CC(=C(C=C24)O)OC)C=CC(=C3)O)C
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- WLDDYRDGRVNYEY-SFTDATJTSA-N
- Inchi
- InChI=1S/C21H22O5/c1-12(2)6-7-21-11-25-17-8-13(22)4-5-14(17)20(21)26-18-10-19(24-3)16(23)9-15(18)21/h4-6,8-10,20,22-23H,7,11H2,1-3H3/t20-,21-/m0/s1
- Isomeric Smiles
- CC(=CC[C@@]12COC3=C([C@@H]1OC4=CC(=C(C=C24)O)OC)C=CC(=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2266
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lespedezol d4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lespedezol d4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lespedezol d4
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032969
Tcmid
12690
Pub Chem
74223810
Tcmbank
TCMBANKIN044380
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O5/c1-12(2)6-7-21-11-25-17-8-13(22)4-5-14(17)20(21)26-18-10-19(24-3)16(23)9-15(18)21/h4-6,8-10,20,22-23H,7,11H2,1-3H3/t20-,21-/m0/s1
Mol Wt
354.4020000000001
Smiles
CC(=CCC12COC3=C(C1OC4=CC(=C(C=C24)O)OC)C=CC(=C3)O)C
Mol Log P
4.226600000000003
In Ch Ikey
WLDDYRDGRVNYEY-SFTDATJTSA-N
Mol2 Path
/TCM_database/2007_3d_all/12696.mol2
Reference
2357
Num Hdonors
2
Drug Likeness
0.808
Num Hacceptors
5
Isomeric Smiles
CC(=CC[C@@]12COC3=C([C@@H]1OC4=CC(=C(C=C24)O)OC)C=CC(=C3)O)C
Canonical Smiles
CC(=CCC12COC3=C(C1OC4=CC(=C(C=C24)O)OC)C=CC(=C3)O)C
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
3