Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38240
- Core Entity Id
- 63031
- Source Entity Count
- 1
- Preferred Name
- 1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9e)-heptacosdiene
- Name En
- 1,3,5-Trihydroxy-2-hexadecanoylamino-(6E,9E)-heptacosdiene
- Pubchem Id
- 11028753
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O
- Molecular Formula
- C42H81NO4
- Molecular Weight
- 664.1130
- Inchikey
- ZMDDPERBGNFDFV-FYBVJDQOSA-N
- Inchi
- InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)37-41(46)40(38-44)43-42(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,39-41,44-46H,3-26,28,30-32,34,36-38H2,1-2H3,(H,43,47)/b29-27+,35-33+
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 11.4306
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 37
- Drug Likeness
- 0.0390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3,5-Trihydroxy-2-hexadecanoylamino-(6E,9E)-heptacosdiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,5-Trihydroxy-2-hexadecanoylamino-(6E,9E)-heptacosdiene-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9e)-heptacosdiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9e)-heptacosdiene
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
Aliases
Additional names normalized into the restored final schema.
1,3,5-Trihydroxy-2-hexadecanoylamino-(6E,9E)-heptacosdiene-祁州一支蒿QI ZHOU YI ZHI HAO
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001063
Tcmid
21725
Pub Chem
11028753
Tcmbank
TCMBANKIN009864
Etcm Ingredient
1,3,5-Trihydroxy-2-hexadecanoylamino-(6E,9E)-heptacosdiene
Itcmdb Generated
ITX-INGREDIENT-8B31769977F5ITX-INGREDIENT-DC46509CB778
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)37-41(46)40(38-44)43-42(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,39-41,44-46H,3-26,28,30-32,34,36-38H2,1-2H3,(H,43,47)/b29-27+,35-33+
Mol Wt
664.1129999999998
Mol Log P
11.43059999999999
In Ch Ikey
ZMDDPERBGNFDFV-FYBVJDQOSA-N
Tcm Name
祁州一支蒿
Tcm Name2
QI ZHOU YI ZHI HAO
Mol2 Path
/TCM_database/2007_3d_all/21742.mol2
Reference
4249
Num Hdonors
4
Drug Likeness
0.039
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O
Molecular Weight
663.620
Molecular Formula
C42H81NO4
Molecular Formula
C42H81NO4
Num Rotatable Bonds
37
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.039