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
- 11460
- Core Entity Id
- 15905
- Source Entity Count
- 1
- Preferred Name
- Arnidiol 3-o-myristate
- Name En
- Pubchem Id
- 101358194
- Smiles Canonical
- CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
- Molecular Formula
- C44H76O3
- Molecular Weight
- 653.0890
- Inchikey
- RWBOMXGEKDSWEP-JVFFPKSBSA-N
- Inchi
- InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-26-28-41(6)34(40(37,4)5)25-29-43(8)35(41)23-22-33-39-32(3)31(2)24-27-42(39,7)36(45)30-44(33,43)9/h32-37,39,45H,2,10-30H2,1,3-9H3/t32-,33-,34+,35-,36+,37+,39-,41+,42-,43-,44-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCC(=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
- 12.2476
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnidiol 3-o-myristate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnidiol 3-o-myristate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arnidiol 3-o-myristate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
357419-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
357419-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arnidiol 3-Myristate
Role
alias
Source
HERB_v2
Preferred
No
Name
Arnidiol 3-Myristate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
357419-16-0Arnidiol 3-Myristate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016875
Tcmid
1751
Pub Chem
101358194
Tcmbank
TCMBANKIN044941
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-26-28-41(6)34(40(37,4)5)25-29-43(8)35(41)23-22-33-39-32(3)31(2)24-27-42(39,7)36(45)30-44(33,43)9/h32-37,39,45H,2,10-30H2,1,3-9H3/t32-,33-,34+,35-,36+,37+,39-,41+,42-,43-,44-/m1/s1
Mol Wt
653.0890000000003
Smiles
CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
Mol Log P
12.24759999999998
In Ch Ikey
RWBOMXGEKDSWEP-JVFFPKSBSA-N
Mol2 Path
/TCM_database/2007_3d_all/01751.mol2
Reference
2545
Num Hdonors
1
Drug Likeness
0.122
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCC(=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
CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
Herb Alias Names
Arnidiol 3-Myristate357419-16-0
Molecular Formula
C44H76O3
Molecular Formula
C44H76O3
Num Rotatable Bonds
13