Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13367
- Core Entity Id
- 18027
- Source Entity Count
- 1
- Preferred Name
- Caesalpinin mi
- Name En
- Pubchem Id
- 11370579
- Smiles Canonical
- CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(CC2O)O)(C)C)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- ZSFVRSNKAULQMO-VDHPAURBSA-N
- Inchi
- InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)10-14-17(12)15(21)11-20(22)18(2,3)7-5-8-19(14,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4(C[C@@H]2O)O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8837
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalpinin MI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalpinin mi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caesalpinin mi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caesalpinin mi
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019284
Npass
NPC292163
Tcmid
2879
Pub Chem
11370579
Tcmbank
TCMBANKIN047395
Etcm Ingredient
Caesalpinin MI
Itcmdb Generated
ITX-INGREDIENT-2859CA168B6C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)10-14-17(12)15(21)11-20(22)18(2,3)7-5-8-19(14,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17-,19+,20+/m0/s1
Mol Wt
318.457
Smiles
CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(CC2O)O)(C)C)C
Mol Log P
3.883700000000004
In Ch Ikey
ZSFVRSNKAULQMO-VDHPAURBSA-N
Mol2 Path
/TCM_database/2007_3d_all/02879.mol2
Reference
4434
Num Hdonors
2
Drug Likeness
0.763
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4(C[C@@H]2O)O)(C)C)C
Canonical Smiles
CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(CC2O)O)(C)C)C
Molecular Weight
318.220
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.560
Quantitative Estimate Of Drug Likeness（Qed）
0.763