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
- 13845
- Core Entity Id
- 18558
- Source Entity Count
- 1
- Preferred Name
- Caseamembrin b
- Name En
- Pubchem Id
- 11237186
- Smiles Canonical
- CCC(C)C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC)OC(=O)C)O)C)(C)CCC(=C)C=C
- Molecular Formula
- C28H42O7
- Molecular Weight
- 490.6370
- Inchikey
- RGZKHYXCYJSLDP-YSUIGKFQSA-N
- Inchi
- InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/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)OC(=O)C)O)C)(C)CCC(=C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.6983
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caseamembrin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caseamembrin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caseamembrin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-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
664351-46-6
Role
alias
Source
HERB_v2
Preferred
No
Name
664351-46-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470761
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470761
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-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,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate664351-46-6CHEMBL470761[(1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-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
HBIN019848
Npass
NPC238397
Tcmid
3259
Pub Chem
11237186
Tcmbank
TCMBANKIN046747
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/m0/s1
Mol Wt
490.6370000000004
Smiles
CCC(C)C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC)OC(=O)C)O)C)(C)CCC(=C)C=C
Mol Log P
4.698300000000004
In Ch Ikey
RGZKHYXCYJSLDP-YSUIGKFQSA-N
Mol2 Path
/TCM_database/2007_3d_all/03259.mol2
Reference
3010
Num Hdonors
1
Drug Likeness
0.285
Num Hacceptors
7
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)OC(=O)C)O)C)(C)CCC(=C)C=C
Canonical Smiles
CCC(C)C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC)OC(=O)C)O)C)(C)CCC(=C)C=C
Herb Alias Names
((1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-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,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoateCHEMBL470761664351-46-6
Molecular Weight
490.6 g/mol
Molecular Formula
C28H42O7
Molecular Formula
C28H42O7
Num Rotatable Bonds
9