ITCMDBv1
IngredientID 13846

Caseamembrin c

C31H46O9

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13846
Core Entity Id
18559
Source Entity Count
1
Preferred Name
Caseamembrin c
Name En
Pubchem Id
101345257
Smiles Canonical
CCCC(=O)OC1C2=CC(CC3C2(C(C(C(C3(C)CCC(=C)C=C)C)O)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Molecular Formula
C31H46O9
Molecular Weight
562.7000
Inchikey
BOVQULZBTRBINP-SFNDVPNUSA-N
Inchi
InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1
Isomeric Smiles
CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)O)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC
Cas Id
Ob Score
Mol Logp
4.3660
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
11
Drug Likeness
0.1630
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Caseamembrin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caseamembrin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caseamembrin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
664351-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
664351-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL475879
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL475879
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate664351-47-7CHEMBL475879[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019849
Tcmid
3260
Pub Chem
10134525711203809
Tcmbank
TCMBANKIN048242

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1
Mol Wt
562.7000000000003
Smiles
CCCC(=O)OC1C2=CC(CC3C2(C(C(C(C3(C)CCC(=C)C=C)C)O)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Mol Log P
4.366000000000005
In Ch Ikey
BOVQULZBTRBINP-SFNDVPNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/03260.mol2
Reference
3010
Num Hdonors
2
Drug Likeness
0.163
Num Hacceptors
9
Isomeric Smiles
CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)O)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC
Canonical Smiles
CCCC(=O)OC1C2=CC(CC3C2(C(C(C(C3(C)CCC(=C)C=C)C)O)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Herb Alias Names
((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoateCHEMBL475879664351-47-7
Molecular Weight
562.7 g/mol
Molecular Formula
C31H46O9
Molecular Formula
C31H46O9
Num Rotatable Bonds
11