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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1191
- Core Entity Id
- 4518
- Source Entity Count
- 1
- Preferred Name
- Pristane
- Name En
- Pubchem Id
- 15979
- Smiles Canonical
- CC(C)CCCC(C)CCCC(C)CCCC(C)C
- Molecular Formula
- C19H40
- Molecular Weight
- 268.5290
- Inchikey
- ROKHBFMPJXMSKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3
- Isomeric Smiles
- CC(C)CCCC(C)CCCC(C)CCCC(C)C
- Cas Id
- 1921-70-6
- Ob Score
- 3.1630
- Mol Logp
- 7.0815
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,10,14-Tetramethylpentadecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pristane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4,10,14-Tetramethylpentadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,10,14-tetramethylpentadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,10,14-tetramethylpentadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4,10,14-tetramethylpentadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,10,14-tetramethylpentadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,10,14-Tetramethyl pentadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6,10,14-Tetramethylpentadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,10,14-tetramethylpentadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,10,14-tetramethylpentadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pentadecane , 2, 6 , 10 , 14-tetramethyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pristane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pristane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pristane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1921-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1921-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,10,14-tetramethyl-pentadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,10,14-tetramethyl-pentadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10,14-tetramethyl-pentadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10,14-tetramethyl-pentadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-tetramethylpentadecane
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-650-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 217-650-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norphytan
Role
alias
Source
HERB_v2
Preferred
No
Name
Norphytan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norphytane
Role
alias
Source
HERB_v2
Preferred
No
Name
Norphytane
Role
alias
Source
TCMBank
Preferred
No
Name
Norphytane
Role
alias
Source
itcmdb_public
Preferred
No
Name
PRISTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
PRISTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecane, 2,6,10,14-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecane, 2,6,10,14-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecane,2,6,10,14-tetramethyl
Role
alias
Source
TCMBank
Preferred
No
Name
Pristan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pristan
Role
alias
Source
HERB_v2
Preferred
No
Name
meso-Pristane
Role
alias
Source
HERB_v2
Preferred
No
Name
meso-Pristane
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentadecanoic acid,14-methyl-,methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
pristane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,10,14-Tetramethylpentadecane2,6,10,14-Tetramethyl pentadecane2,6,10,14-TetramethylpentadecanePentadecane , 2, 6 , 10 , 14-tetramethyl1921-70-62,4,10,14-tetramethyl-pentadecane2,6,10,14-tetramethyl-pentadecaneEINECS 217-650-8NorphytanNorphytanePentadecane, 2,6,10,14-tetramethyl-Pentadecane,2,6,10,14-tetramethylPristanmeso-Pristanepentadecanoic acid,14-methyl-,methyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
1921-70-6
Herb
HBIN004182HBIN004821HBIN037373HBIN039135HBIN040736
Npass
NPC196021
Tcmid
2380032728346883919440536
Tcmsp
MOL005528MOL005973MOL012630
Sym Map
SMIT00330SMIT00367SMIT07656
Tcm Id
8843
Pub Chem
1597918352322
Tcmbank
TCMBANKIN012787TCMBANKIN059254
Etcm Ingredient
2,4,10,14-tetramethylpentadecane2,6,10,14-Tetramethyl pentadecane
Itcmdb Generated
ITX-INGREDIENT-661136DB368EITX-INGREDIENT-F0520334BF88
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3InChI=1S/C19H40/c1-16(2)11-10-14-18(5)12-8-7-9-13-19(6)15-17(3)4/h16-19H,7-15H2,1-6H3
Mol Wt
268.5289999999999
Cas Id
1921-70-6
Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCCCC(C)CC(C)C
Mol Log P
7.081500000000008
Version
v1,v2
In Ch Ikey
ROKHBFMPJXMSKD-UHFFFAOYSA-NXOJVVFBFDXDTEG-UHFFFAOYSA-N
Ob Score
3.1633.1632608043.1632613.4333.4333968163.433397;3.6020693.6023.60206877
Suppress
0
Num Hdonors
0
Drug Likeness
0.3320.354
Num Hacceptors
0
Isomeric Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCCCC(C)CC(C)C
Molecule Weight
268.59
Canonical Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCCCC(C)CC(C)C
Herb Alias Names
2,4,10,14-tetramethyl-pentadecane
Molecular Weight
268.310
Molecular Weight
268.5 g/mol268.52
Molecule Formula
C19H40
Molecular Formula
C19H40
Molecular Formula
C19H40
Molecular Formula
C19H40
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.0190.035
Quantitative Estimate Of Drug Likeness（Qed）
0.3320.354