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
- 13356
- Core Entity Id
- 18014
- Source Entity Count
- 1
- Preferred Name
- Caesalmin f
- Name En
- Pubchem Id
- 44567182
- Smiles Canonical
- CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2OC(=O)C)OC(=O)C)(C)OC)C)O)(C)C
- Molecular Formula
- C27H38O9
- Molecular Weight
- 506.5920
- Inchikey
- CJTOTGKHOAAHOA-ATLKIAQOSA-N
- Inchi
- InChI=1S/C27H38O9/c1-14(28)34-20-9-11-24(4,5)27(31)23(36-16(3)30)22(35-15(2)29)21-18(25(20,27)6)13-19-17(10-12-33-19)26(21,7)32-8/h10,12,18,20-23,31H,9,11,13H2,1-8H3/t18-,20-,21?,22+,23-,25-,26+,27+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@](C3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)OC)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2958
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalmin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caesalmin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caesalmin f
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
((1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-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
374907-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
374907-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464488
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464488
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦石莲KU SHI LIANWhiteflower Caesalpinia((1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate374907-46-7CHEMBL464488[(1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019273
Npass
NPC188649
Tcmid
2868
Pub Chem
44567182
Tcmbank
TCMBANKIN039112
Etcm Ingredient
Caesalmin F
Itcmdb Generated
ITX-INGREDIENT-55B5893F66B3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O9/c1-14(28)34-20-9-11-24(4,5)27(31)23(36-16(3)30)22(35-15(2)29)21-18(25(20,27)6)13-19-17(10-12-33-19)26(21,7)32-8/h10,12,18,20-23,31H,9,11,13H2,1-8H3/t18-,20-,21?,22+,23-,25-,26+,27+/m0/s1
Mol Wt
506.5920000000003
Mol Log P
3.295800000000003
In Ch Ikey
CJTOTGKHOAAHOA-ATLKIAQOSA-N
Tcm Name
苦石莲
Tcm Name2
KU SHI LIAN
Mol2 Path
/TCM_database/2007_3d_all/02868.mol2
Reference
3089
Num Hdonors
1
Tcm Name En
Whiteflower Caesalpinia
Drug Likeness
0.484
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@](C3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)OC)C)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2OC(=O)C)OC(=O)C)(C)OC)C)O)(C)C
Herb Alias Names
((1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate[(1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetateCHEMBL464488374907-46-7
Molecular Weight
506.250
Molecular Weight
506.6 g/mol
Molecular Formula
C27H38O9
Molecular Formula
C27H38O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.131
Quantitative Estimate Of Drug Likeness（Qed）
0.484