Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13370
- Core Entity Id
- 18030
- Source Entity Count
- 1
- Preferred Name
- Caesalpinin ml
- Name En
- Pubchem Id
- 11370176
- Smiles Canonical
- CC1C2C(CC=C1C=C)C3(CCC(C(C3CC2O)(C)C)O)C
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.4740
- Inchikey
- RCJWLCHBYQFYJT-CGXDTFGQSA-N
- Inchi
- InChI=1S/C20H32O2/c1-6-13-7-8-14-18(12(13)2)15(21)11-16-19(3,4)17(22)9-10-20(14,16)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2[C@H](CC=C1C=C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9390
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalpinin ML
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalpinin ml
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caesalpinin ml
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caesalpinin ml
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019287
Tcmid
2882
Pub Chem
11370176
Tcmbank
TCMBANKIN042767
Etcm Ingredient
Caesalpinin ML
Itcmdb Generated
ITX-INGREDIENT-1A2C46929172
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O2/c1-6-13-7-8-14-18(12(13)2)15(21)11-16-19(3,4)17(22)9-10-20(14,16)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m0/s1
Mol Wt
304.474
Smiles
CC1C2C(CC=C1C=C)C3(CCC(C(C3CC2O)(C)C)O)C
Mol Log P
3.939000000000004
In Ch Ikey
RCJWLCHBYQFYJT-CGXDTFGQSA-N
Mol2 Path
/TCM_database/2007_3d_all/02882.mol2
Reference
4434
Num Hdonors
2
Drug Likeness
0.77
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1[C@H]2[C@H](CC=C1C=C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C
Canonical Smiles
CC1C2C(CC=C1C=C)C3(CCC(C(C3CC2O)(C)C)O)C
Molecular Weight
304.240
Molecular Weight
304.5 g/mol
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.770