Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40110
- Core Entity Id
- 80225
- Source Entity Count
- 1
- Preferred Name
- 20-hexadecanoylingenol
- Name En
- Pubchem Id
- 5318035
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
- Molecular Formula
- C36H58O6
- Molecular Weight
- 586.8540
- Inchikey
- DSTCZBGJCUOFLM-COECVNONSA-N
- Inchi
- InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28?,30?,31+,32-,35+,36-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C
- Cas Id
- Ob Score
- 28.2040
- Mol Logp
- 6.8474
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-Hexadecanoylingenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-Hexadecanoylingenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-Hexadecanoylingenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-hexadecanoylingenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20-hexadecanoylingenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20-hexadecanoylingenol
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003405
Npass
NPC186653
Tcmid
9488
Tcmsp
MOL002307MOL011455
Sym Map
SMIT01162
Pub Chem
5318035
Tcmbank
TCMBANKIN036312
Etcm Ingredient
20-Hexadecanoylingenol
Itcmdb Generated
ITX-INGREDIENT-96E307626578
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28?,30?,31+,32-,35+,36-/m1/s1
Mol Wt
586.8540000000004
Smiles
CCCCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
Mol Log P
6.847400000000009
Version
v1,v2
In Ch Ikey
DSTCZBGJCUOFLM-COECVNONSA-N
Ob Score
28.20395428.2039541528.204
Suppress
0
Num Hdonors
3
Drug Likeness
0.104
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C
Molecule Weight
586.94
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
Molecular Weight
586.420
Molecular Weight
586.94
Molecule Formula
C36H58O6
Molecular Formula
C36H58O6
Molecular Formula
C36H58O6
Molecular Formula
C36H58O6
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.999
Quantitative Estimate Of Drug Likeness（Qed）
0.104