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
- 29295
- Core Entity Id
- 35748
- Source Entity Count
- 1
- Preferred Name
- Pekinenal
- Name En
- Pubchem Id
- 42623960
- Smiles Canonical
- CC1=CCCC(=CCC(C(=CC2C(C2(C)C)CC1)C=O)O)C
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- VPJVJMGXZXEERF-GKUAIFFXSA-N
- Inchi
- InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12-/t17-,18-,19-/m1/s1
- Isomeric Smiles
- C/C/1=C\CC/C(=C/C[C@H](/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 4.6015
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pekinenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pekinenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pekinenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pekinenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pekinenal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039069
Npass
NPC235392
Tcmid
36870
Sym Map
SMIT26038
Pub Chem
42623960
Tcmbank
TCMBANKIN003163
Itcmdb Generated
ITX-INGREDIENT-298C64FF9A55
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12-/t17-,18-,19-/m1/s1
Mol Wt
302.458
Smiles
CC1=CCCC(=CCC(C(=CC2C(C2(C)C)CC1)C=O)O)C
Mol Log P
4.601500000000005
Version
v2
In Ch Ikey
VPJVJMGXZXEERF-GKUAIFFXSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.567
Num Hacceptors
2
Isomeric Smiles
C/C/1=C\CC/C(=C/C[C@H](/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O)O)/C
Canonical Smiles
CC1=CCCC(=CCC(C(=CC2C(C2(C)C)CC1)C=O)O)C
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1