Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27807
- Core Entity Id
- 34091
- Source Entity Count
- 1
- Preferred Name
- Nodolidate
- Name En
- Pubchem Id
- 5320184
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C
- Molecular Formula
- C32H60O4
- Molecular Weight
- 508.8280
- Inchikey
- BWMYETQELIMXBJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(2)28(3)25-31(35-29(4)33)26-30-23-21-24-32(34)36-30/h27-28,30-31H,5-26H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 9.7178
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.1020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodolidate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nodolidate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodolidate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nodolidate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
37577-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
37577-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dimethyl-1-(6-oxotetrahydro-2H-pyran-2-yl)-2-tricosanyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dimethyl-1-(6-oxotetrahydro-2H-pyran-2-yl)-2-tricosanyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-252917
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-252917
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415772
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415772
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodolidol; ac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nodolidol; ac
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
37577-42-74,5-Dimethyl-1-(6-oxotetrahydro-2H-pyran-2-yl)-2-tricosanyl acetateDB-252917DTXSID60415772[4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetateNodolidol; ac
Cross References
Trusted external identifiers retained for this final record.
Cas
37577-42-7
Herb
HBIN037202HBIN037203
Npass
NPC86491
Tcmid
15642
Tcm Id
2250
Pub Chem
5320184
Tcmbank
TCMBANKIN010476TCMBANKIN023486
Etcm Ingredient
Nodolidate
Itcmdb Generated
ITX-INGREDIENT-D834DA38D4CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(2)28(3)25-31(35-29(4)33)26-30-23-21-24-32(34)36-30/h27-28,30-31H,5-26H2,1-4H3
Mol Wt
508.8280000000003
Smiles
CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C
Mol Log P
9.717799999999999
In Ch Ikey
BWMYETQELIMXBJ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.102
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C
Canonical Smiles
CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C
Herb Alias Names
37577-42-7[4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetateDTXSID60415772DB-2529174,5-Dimethyl-1-(6-oxotetrahydro-2H-pyran-2-yl)-2-tricosanyl acetate
Molecular Weight
508.450
Molecular Weight
508.8 g/mol
Molecular Formula
C32H60O4
Molecular Formula
C32H60O4
Molecular Formula
C32H60O4
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.869
Quantitative Estimate Of Drug Likeness（Qed）
0.102