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
- 13355
- Core Entity Id
- 18012
- Source Entity Count
- 1
- Preferred Name
- Caesalmin e
- Name En
- Pubchem Id
- 10480816
- Smiles Canonical
- CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- ZMDJQZBKCANBDV-GZEDFXFRSA-N
- Inchi
- InChI=1S/C26H36O9/c1-13(27)33-19-8-10-23(4,5)26(31)22(35-15(3)29)21(34-14(2)28)20-17(24(19,26)6)12-18-16(9-11-32-18)25(20,7)30/h9,11,17,19-22,30-31H,8,10,12H2,1-7H3/t17-,19-,20-,21+,22-,24-,25+,26+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6417
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalmin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caesalmin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caesalmin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
204185-91-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
204185-91-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949103
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517323
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517323
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023633
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023633
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51529
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51529
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2982
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2982
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-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
Name
[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-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
Caesalmin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caesalmin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,4aR,5S,6R,6aS,7R,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-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
374907-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464487
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4aR,5S,6R,6aS,7R,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-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.
204185-91-1AKOS032949103CHEMBL517323CS-0023633DA-51529HY-N2982[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetateCaesalmin D((1S,4aR,5S,6R,6aS,7R,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate374907-45-6CHEMBL464487[(1S,4aR,5S,6R,6aS,7R,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-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
HBIN019272HBIN019271
Npass
NPC88841NPC288602
Tcmid
28672866
Pub Chem
1048081610323384
Tcmbank
TCMBANKIN038436TCMBANKIN038666
Etcm Ingredient
Caesalmin ECaesalmin D
Itcmdb Generated
ITX-INGREDIENT-E54864B2F7E0ITX-INGREDIENT-E5310E79D9C8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-13(27)33-19-8-10-23(4,5)26(31)22(35-15(3)29)21(34-14(2)28)20-17(24(19,26)6)12-18-16(9-11-32-18)25(20,7)30/h9,11,17,19-22,30-31H,8,10,12H2,1-7H3/t17-,19-,20-,21+,22-,24-,25+,26+/m0/s1
Mol Wt
492.5650000000003
Smiles
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
Mol Log P
2.641700000000001
In Ch Ikey
ZMDJQZBKCANBDV-GZEDFXFRSA-N
Mol2 Path
/TCM_database/2007_3d_all/02867.mol2
Reference
3089
Num Hdonors
2
Drug Likeness
0.483
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
Herb Alias Names
204185-91-1[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-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,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetateCHEMBL517323HY-N2982AKOS032949103DA-51529CS-0023633
Molecular Weight
492.240
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.106
Quantitative Estimate Of Drug Likeness（Qed）
0.483