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
- 13352
- Core Entity Id
- 18009
- Source Entity Count
- 1
- Preferred Name
- Caesalmin b
- Name En
- Pubchem Id
- 12037261
- Smiles Canonical
- CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C5C3C(C2)OC5=O)C)O)(C)C
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- GXBMHMVGIRRPBD-XTVZKPICSA-N
- Inchi
- InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H](C2)OC5=O)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9699
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalmin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caesalmin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caesalmin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苦石莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHI LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
352658-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
352658-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949104
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949104
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457149
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457149
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023631
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023631
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51528
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51528
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2981
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2981
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦石莲KU SHI LIANWhiteflower Caesalpinia352658-23-2AKOS032949104CHEMBL457149CS-0023631DA-51528HY-N2981[(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019269
Tcmid
2864
Pub Chem
12037261137706026
Tcmbank
TCMBANKIN039032
Etcm Ingredient
Caesalmin B
Itcmdb Generated
ITX-INGREDIENT-BC9B5A889A14
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1
Mol Wt
388.4600000000002
Mol Log P
2.969900000000002
In Ch Ikey
GXBMHMVGIRRPBD-XTVZKPICSA-N
Tcm Name
苦石莲
Tcm Name2
KU SHI LIAN
Mol2 Path
/TCM_database/2007_3d_all/02864.mol2
Reference
734
Num Hdonors
1
Tcm Name En
Whiteflower Caesalpinia
Drug Likeness
0.745
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H](C2)OC5=O)C)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C5C3C(C2)OC5=O)C)O)(C)C
Herb Alias Names
352658-23-2[(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate((1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-17-yl) acetateCHEMBL457149HY-N2981AKOS032949104DA-51528CS-0023631
Molecular Weight
388.190
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.745