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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13844
- Core Entity Id
- 18557
- Source Entity Count
- 1
- Preferred Name
- Caseamembrin a
- Name En
- Pubchem Id
- 11249785
- Smiles Canonical
- CCCC(=O)OC1C2=CC(CC3C2(C(CC(C3(C)CCC(=C)C=C)C)O)C(O1)OC(=O)C)OC(=O)C(C)CC
- Molecular Formula
- C31H46O8
- Molecular Weight
- 546.7010
- Inchikey
- TZJHOPZZDGIPGM-RKJNHNLOSA-N
- Inchi
- InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,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[C@@H]([C@]3(C)CCC(=C)C=C)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 5.3952
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caseamembrin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caseamembrin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caseamembrin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-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
664351-45-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
664351-45-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL475676
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL475676
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-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,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate664351-45-5CHEMBL475676[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-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
HBIN019847
Npass
NPC127933
Tcmid
3258
Pub Chem
11249785
Tcmbank
TCMBANKIN045472
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1
Mol Wt
546.7010000000002
Smiles
CCCC(=O)OC1C2=CC(CC3C2(C(CC(C3(C)CCC(=C)C=C)C)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Mol Log P
5.395200000000005
In Ch Ikey
TZJHOPZZDGIPGM-RKJNHNLOSA-N
Mol2 Path
/TCM_database/2007_3d_all/03258.mol2
Reference
3010, 4080
Num Hdonors
1
Drug Likeness
0.159
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H](C[C@@H]([C@]3(C)CCC(=C)C=C)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC
Canonical Smiles
CCCC(=O)OC1C2=CC(CC3C2(C(CC(C3(C)CCC(=C)C=C)C)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Herb Alias Names
((1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-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,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoateCHEMBL475676664351-45-5
Molecular Weight
546.7 g/mol
Molecular Formula
C31H46O8
Molecular Formula
C31H46O8
Num Rotatable Bonds
11