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
- 13848
- Core Entity Id
- 18562
- Source Entity Count
- 1
- Preferred Name
- Caseamembrin e
- Name En
- Pubchem Id
- 11260897
- Smiles Canonical
- CCC(C)C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
- Molecular Formula
- C29H42O8
- Molecular Weight
- 518.6470
- Inchikey
- UCTQGEZEUWGOLP-NKFLEMPSSA-N
- Inchi
- InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.6150
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caseamembrin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caseamembrin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caseamembrin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
膜质脚骨脆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO ZHI JIAO GU CUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Membranous Casearia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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
664351-50-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
664351-50-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470549
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470549
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
膜质脚骨脆MO ZHI JIAO GU CUIMembranous Casearia*((1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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-methylbutanoate664351-50-2CHEMBL470549
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019851
Npass
NPC7613
Tcmid
3262
Pub Chem
11260897
Tcmbank
TCMBANKIN049262
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1
Mol Wt
518.6470000000004
Mol Log P
4.615000000000005
In Ch Ikey
UCTQGEZEUWGOLP-NKFLEMPSSA-N
Tcm Name
膜质脚骨脆
Tcm Name2
MO ZHI JIAO GU CUI
Mol2 Path
/TCM_database/2007_3d_all/03262.mol2
Reference
3010
Num Hdonors
1
Tcm Name En
Membranous Casearia*
Drug Likeness
0.204
Num Hacceptors
8
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
Canonical Smiles
CCC(C)C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
Herb Alias Names
((1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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-methylbutanoateCHEMBL470549664351-50-2
Molecular Formula
C29H42O8
Num Rotatable Bonds
9