Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27432
- Core Entity Id
- 33678
- Source Entity Count
- 1
- Preferred Name
- Neophytadiene
- Name En
- Pubchem Id
- 10446
- Smiles Canonical
- CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
- Molecular Formula
- C20H38
- Molecular Weight
- 278.5240
- Inchikey
- NIDGCIPAMWNKOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
- Isomeric Smiles
- CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
- Cas Id
- 504-96-1
- Ob Score
- 3.9210
- Mol Logp
- 7.1677
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neophytadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neophytadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neophytadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neophytadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexadecene, 7,11,15-trimethyl-3-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexadecene, 7,11,15-trimethyl-3-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4,8,12-Trimethyltridecyl)buta-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4,8,12-Trimethyltridecyl)buta-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylene-7,11,15-trimethylhexadec-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylene-7,11,15-trimethylhexadec-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
504-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
504-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11,15-Trimethyl-3-methylenehexadec-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
7,11,15-Trimethyl-3-methylenehexadec-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11,15-trimethyl-3-methylidene-hexadec-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
7,11,15-trimethyl-3-methylidenehexadec-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
7,11,15-trimethyl-3-methylidenehexadec-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
HL3QFB56FB
Role
alias
Source
itcmdb_public
Preferred
No
Name
HL3QFB56FB
Role
alias
Source
HERB_v2
Preferred
No
Name
Neophytadiene
Role
alias
Source
TCMBank
Preferred
No
Name
Neophytadiene (80%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Neophytadiene (80%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neophytadiene 1-Hexadecene,7,11,15-trimethyl-3-methylene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-1-Hexadecene, 7,11,15-trimethyl-3-methylene-2-(4,8,12-Trimethyltridecyl)buta-1,3-diene3-Methylene-7,11,15-trimethylhexadec-1-ene504-96-17,11,15-Trimethyl-3-methylenehexadec-1-ene7,11,15-trimethyl-3-methylidene-hexadec-1-ene7,11,15-trimethyl-3-methylidenehexadec-1-eneHL3QFB56FBNeophytadiene (80%)Neophytadiene 1-Hexadecene,7,11,15-trimethyl-3-methylene
Cross References
Trusted external identifiers retained for this final record.
Cas
504-96-1
Herb
HBIN036715
Npass
NPC62767
Tcmid
32452
Tcmsp
MOL001502MOL002066
Sym Map
SMIT03907
Pub Chem
10446
Tcmbank
TCMBANKIN005827
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
Mol Wt
278.5239999999999
Cas Id
504-96-1
Smiles
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
Mol Log P
7.167700000000008
Version
v1,v2
In Ch Ikey
NIDGCIPAMWNKOA-UHFFFAOYSA-N
Ob Score
3.9209833.9209833673.921
Suppress
0
Num Hdonors
0
Drug Likeness
0.313
Num Hacceptors
0
Isomeric Smiles
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
Molecule Weight
278.58
Canonical Smiles
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
Herb Alias Names
504-96-17,11,15-trimethyl-3-methylidenehexadec-1-ene2-(4,8,12-Trimethyltridecyl)buta-1,3-diene1-Hexadecene, 7,11,15-trimethyl-3-methylene-Neophytadiene (80%)3-Methylene-7,11,15-trimethylhexadec-1-eneHL3QFB56FB1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-7,11,15-Trimethyl-3-methylenehexadec-1-ene
Molecular Weight
278.52
Molecular Formula
C20H38
Molecular Formula
C20H38
Num Rotatable Bonds
13