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
- 13353
- Core Entity Id
- 18010
- Source Entity Count
- 1
- Preferred Name
- Caesalmin c
- Name En
- Pubchem Id
- 10457606
- Smiles Canonical
- CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(=C)C3C(C2OC(=O)C)OC(=O)C)C)O)(C)C
- Molecular Formula
- C26H34O8
- Molecular Weight
- 474.5500
- Inchikey
- LNEQDVOGNPILGB-WOWNGYFCSA-N
- Inchi
- InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3/t18-,20-,21-,22+,23-,25-,26+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4474
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalmin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caesalmin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caesalmin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刺果苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO SU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nickernut Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CAESALAMIN C
Role
alias
Source
HERB_v2
Preferred
No
Name
CAESALAMIN C
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463460
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463460
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺果苏木CI GUO SU MUNickernut Caesalpinia((1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetateCAESALAMIN CCHEMBL463460
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019270
Npass
NPC88007
Tcmid
2865
Pub Chem
10457606
Tcmbank
TCMBANKIN039295
Etcm Ingredient
Caesalmin C
Itcmdb Generated
ITX-INGREDIENT-88E492CA8F27
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3/t18-,20-,21-,22+,23-,25-,26+/m0/s1
Mol Wt
474.5500000000002
Mol Log P
3.447400000000002
In Ch Ikey
LNEQDVOGNPILGB-WOWNGYFCSA-N
Tcm Name
刺果苏木
Tcm Name2
CI GUO SU MU
Mol2 Path
/TCM_database/2007_3d_all/02865.mol2
Reference
3089, 4434
Num Hdonors
1
Tcm Name En
Nickernut Caesalpinia
Drug Likeness
0.524
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(=C)C3C(C2OC(=O)C)OC(=O)C)C)O)(C)C
Herb Alias Names
CAESALAMIN C((1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetateCHEMBL463460
Molecular Weight
474.230
Molecular Weight
474.5 g/mol
Molecular Formula
C26H34O8
Molecular Formula
C26H34O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.414
Quantitative Estimate Of Drug Likeness（Qed）
0.524