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
- 13847
- Core Entity Id
- 18561
- Source Entity Count
- 1
- Preferred Name
- Caseamembrin d
- Name En
- Pubchem Id
- 101345258
- Smiles Canonical
- CCCC(=O)OC1C2=CC(CC3C2(C(C(C(C3(C)CCC(=C)C=C)C)OC(=O)C)O)C(O1)OC(=O)C)OC(=O)C(C)CC
- Molecular Formula
- C33H48O10
- Molecular Weight
- 604.7370
- Inchikey
- ZWHARZIRGKBMPI-VHLLSUOMSA-N
- Inchi
- InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3/t19?,20-,23+,25+,27+,28+,30+,31-,32-,33-/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)OC(=O)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 4.9368
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caseamembrin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caseamembrin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caseamembrin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-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
((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-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
Name
664351-49-9
Role
alias
Source
HERB_v2
Preferred
No
Name
664351-49-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510107
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510107
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)-1,9-diacetyloxy-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-methylbutanoate664351-49-9CHEMBL510107
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019850
Tcmid
3261
Pub Chem
10134525811192734
Tcmbank
TCMBANKIN041038
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3/t19?,20-,23+,25+,27+,28+,30+,31-,32-,33-/m0/s1
Mol Wt
604.7370000000002
Smiles
CCCC(=O)OC1C2=CC(CC3C2(C(C(C(C3(C)CCC(=C)C=C)C)OC(=O)C)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Mol Log P
4.936800000000005
In Ch Ikey
ZWHARZIRGKBMPI-VHLLSUOMSA-N
Mol2 Path
/TCM_database/2007_3d_all/03261.mol2
Reference
3010
Num Hdonors
1
Drug Likeness
0.141
Num Hacceptors
10
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)OC(=O)C)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)OC(=O)C)O)C(O1)OC(=O)C)OC(=O)C(C)CC
Herb Alias Names
((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-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,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-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-methylbutanoateCHEMBL510107664351-49-9
Molecular Weight
604.7 g/mol
Molecular Formula
C33H48O10
Molecular Formula
C33H48O10
Num Rotatable Bonds
12