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
- 11459
- Core Entity Id
- 15904
- Source Entity Count
- 1
- Preferred Name
- Arnidiol 3-o-eicosanoate
- Name En
- Pubchem Id
- 11434115
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
- Molecular Formula
- C50H88O3
- Molecular Weight
- 737.2510
- Inchikey
- GZDRPLAWOKANMZ-CGRNGAAESA-N
- Inchi
- InChI=1S/C50H88O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-44(52)53-43-32-34-47(6)40(46(43,4)5)31-35-49(8)41(47)29-28-39-45-38(3)37(2)30-33-48(45,7)42(51)36-50(39,49)9/h38-43,45,51H,2,10-36H2,1,3-9H3/t38-,39-,40+,41-,42+,43+,45-,47+,48-,49-,50-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 14.5882
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnidiol 3-o-eicosanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnidiol 3-o-eicosanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arnidiol 3-o-eicosanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016874
Tcmid
1750
Pub Chem
11434115
Tcmbank
TCMBANKIN039454
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H88O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-44(52)53-43-32-34-47(6)40(46(43,4)5)31-35-49(8)41(47)29-28-39-45-38(3)37(2)30-33-48(45,7)42(51)36-50(39,49)9/h38-43,45,51H,2,10-36H2,1,3-9H3/t38-,39-,40+,41-,42+,43+,45-,47+,48-,49-,50-/m1/s1
Mol Wt
737.251
Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
Mol Log P
14.58819999999997
In Ch Ikey
GZDRPLAWOKANMZ-CGRNGAAESA-N
Mol2 Path
/TCM_database/2007_3d_all/01750.mol2
Reference
2545
Num Hdonors
1
Drug Likeness
0.082
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C
Canonical Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
Molecular Formula
C50H88O3
Molecular Formula
C50H88O3
Num Rotatable Bonds
19