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
- 13351
- Core Entity Id
- 18008
- Source Entity Count
- 1
- Preferred Name
- Caesalmin a
- Name En
- Pubchem Id
- 101124022
- Smiles Canonical
- CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CC(C5O)O)(C)C)O)C
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4580
- Inchikey
- PNGGBDIIVKKALA-GMDXPXOSSA-N
- Inchi
- InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3/t11-,12-,14+,15-,16+,17-,18-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(C[C@@H]([C@@H]5O)O)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9115
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalmin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caesalmin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caesalmin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019268
Tcmid
2863
Pub Chem
101124022
Tcmbank
TCMBANKIN045838
Etcm Ingredient
Caesalmin A
Itcmdb Generated
ITX-INGREDIENT-AE5CE0D7C974
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3/t11-,12-,14+,15-,16+,17-,18-,21-,22+/m0/s1
Mol Wt
420.4580000000002
Smiles
CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CC(C5O)O)(C)C)O)C
Mol Log P
0.9114999999999998
In Ch Ikey
PNGGBDIIVKKALA-GMDXPXOSSA-N
Mol2 Path
/TCM_database/2007_3d_all/02863.mol2
Reference
734
Num Hdonors
3
Drug Likeness
0.573
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(C[C@@H]([C@@H]5O)O)(C)C)O)C
Canonical Smiles
CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CC(C5O)O)(C)C)O)C
Molecular Weight
420.180
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.527
Quantitative Estimate Of Drug Likeness（Qed）
0.573