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
- 38342
- Core Entity Id
- 63946
- Source Entity Count
- 1
- Preferred Name
- 1,3-dihydroxy-2-hexanoylamino-(4e)-hepta-decene
- Name En
- Pubchem Id
- 11825153
- Smiles Canonical
- CCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O
- Molecular Formula
- C23H45NO3
- Molecular Weight
- 383.6170
- Inchikey
- KDRQUXQQNFOTAO-ISLYRVAYSA-N
- Inchi
- InChI=1S/C23H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)21(20-25)24-23(27)19-16-6-4-2/h17-18,21-22,25-26H,3-16,19-20H2,1-2H3,(H,24,27)/b18-17+
- Isomeric Smiles
- CCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2719
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Dihydroxy-2-hexanoylamino-(4E)-heptadecene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-Dihydroxy-2-hexanoylamino-(4E)-heptadecene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-2-hexanoylamino-(4e)-hepta-decene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydroxy-2-hexanoylamino-(4e)-hepta-decene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
祁州一支蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI ZHOU YI ZHI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2O/6:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2O/6:0
Role
alias
Source
HERB_v2
Preferred
No
Name
Cer 17:1
Role
alias
Source
HERB_v2
Preferred
No
Name
Cer 17:1
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-2-hexanoylamino-(4E)-heptadecene祁州一支蒿QI ZHOU YI ZHI HAO2O/6:0Cer 17:1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001179
Tcmid
5903
Pub Chem
11825153
Tcmbank
TCMBANKIN018887
Etcm Ingredient
1,3-Dihydroxy-2-hexanoylamino-(4E)-heptadecene
Itcmdb Generated
ITX-INGREDIENT-DAEDF6D763D8ITX-INGREDIENT-E2548CF9FE85
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)21(20-25)24-23(27)19-16-6-4-2/h17-18,21-22,25-26H,3-16,19-20H2,1-2H3,(H,24,27)/b18-17+
Mol Wt
383.6170000000002
Mol Log P
5.271900000000007
In Ch Ikey
KDRQUXQQNFOTAO-ISLYRVAYSA-N
Tcm Name
祁州一支蒿
Tcm Name2
QI ZHOU YI ZHI HAO
Mol2 Path
/TCM_database/2007_3d_all/05904.mol2
Reference
4249
Num Hdonors
3
Drug Likeness
0.21
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC)O
Canonical Smiles
CCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O
Herb Alias Names
Cer 17:12O/6:0
Molecular Weight
383.340
Molecular Formula
C23H45NO3
Molecular Formula
C23H45NO3
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.210