Relationship Network
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1196
- Core Entity Id
- 4523
- Source Entity Count
- 1
- Preferred Name
- Farnesane
- Name En
- Pubchem Id
- 19773
- Smiles Canonical
- CC=C(C)CCC=C(C)CCC=C(C)C
- Molecular Formula
- C15H26
- Molecular Weight
- 116.2040
- Inchikey
- CETWDUZRCINIHU-ZETCQYMHSA-N
- Inchi
- InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
- Isomeric Smiles
- C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
- Cas Id
- 3891-98-3
- Ob Score
- 23.4940
- Mol Logp
- 1.9475
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Heptan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chebi:42362
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Farnesane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-Heptan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-heptan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-heptan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-heptan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,10-Trimethyl-Dodecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,10-trimethyl dodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6,10-trimethyl-dodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,10-trimethyl-dodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:42362
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:42362
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chebi:42362
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chebi:42362
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chebi:42362
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Farnesane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farnesane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Farnesane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
farnesane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-heptanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-heptanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-heptanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE
Role
alias
Source
TCMBank
Preferred
No
Name
(6E,10E)-2,6,10-trimethyl-2,6,10-dodecatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E,10E)-2,6,10-trimethyl-2,6,10-dodecatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-()-2-Heptanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-2-Heptanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-2-Heptanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-Dodecatriene,2,6,10-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-Dodecatriene,2,6,10-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-TRIMETHYLDODECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-TRIMETHYLDODECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-trimethyldodeca-2,6,10-triene
Role
alias
Source
TCMBank
Preferred
No
Name
2,6E,10E-Trimethyl-2,6,10-dodecatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6E,10E-Trimethyl-2,6,10-dodecatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptanol, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptanol, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptanol, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
340332_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3891-98-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3891-98-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6033-23-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6033-23-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7XQ9F7KYPW
Role
alias
Source
itcmdb_public
Preferred
No
Name
7XQ9F7KYPW
Role
alias
Source
HERB_v2
Preferred
No
Name
8X81V0IT6Q
Role
alias
Source
HERB_v2
Preferred
No
Name
8X81V0IT6Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36534
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:36534
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36534
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1058634
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1058634
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecane, 2,6,10-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane, 2,6,10-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
FARNESYL
Role
alias
Source
HERB_v2
Preferred
No
Name
FARNESYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesan
Role
alias
Source
HERB_v2
Preferred
No
Name
Farnesan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesane
Role
alias
Source
HERB_v2
Preferred
No
Name
HEMISQUALANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEMISQUALANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptan-2S-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptan-2S-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000034
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000034
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOSSANCE TMD
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOSSANCE TMD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8X81V0IT6Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8X81V0IT6Q
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC02003566
Role
alias
Source
TCMBank
Preferred
No
Name
starbld0004991
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0004991
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-Heptan-2-OlChebi:423622,6,10-Trimethyl-Dodecane2,6,10-trimethyl dodecane(+)-2-heptanol(2S)-2-heptanol(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE(6E,10E)-2,6,10-trimethyl-2,6,10-dodecatriene(S)-()-2-Heptanol(S)-(+)-2-Heptanol(S)-Heptan-2-ol2,6,10-Dodecatriene,2,6,10-trimethyl-2,6,10-TRIMETHYLDODECANE2,6,10-trimethyldodeca-2,6,10-triene2,6E,10E-Trimethyl-2,6,10-dodecatriene2-Heptanol, (+)-2-Heptanol, (S)-340332_ALDRICH3891-98-36033-23-47XQ9F7KYPW8X81V0IT6QCHEBI:36534DTXSID1058634Dodecane, 2,6,10-trimethyl-FARNESYLFarnesanHEMISQUALANEHeptan-2S-olLMFA11000034NEOSSANCE TMDUNII-8X81V0IT6QZINC02003566starbld0004991
Cross References
Trusted external identifiers retained for this final record.
Cas
3891-98-3543-49-7
Herb
HBIN004826HBIN004827HBIN006809HBIN020252HBIN026378
Npass
NPC172421NPC27717NPC312734
Tcmid
402484055042568
Tcmsp
MOL000912MOL002336MOL004982MOL012587
Sym Map
SMIT03411SMIT04598SMIT06809SMIT13331
Pub Chem
197732724897444108
Tcmbank
TCMBANKIN018656TCMBANKIN020058TCMBANKIN060664
Etcm Ingredient
2,6,10-trimethyl dodecane2,6,10-trimethyl-dodecaneCHEBI:42362
Itcmdb Generated
ITX-INGREDIENT-2BD6FC9A98BAITX-INGREDIENT-5DE3311952DEITX-INGREDIENT-DA134938B597
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
Mol Wt
116.204206.373212.421
Cas Id
3891-98-3
Smiles
CC=C(C)CCC=C(C)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC(C)O
Mol Log P
1.94755.4255000000000055.665200000000006
Version
v1,v2
In Ch Ikey
CETWDUZRCINIHU-ZETCQYMHSA-NJXBSHSBNOVLGHF-BUJBXKITSA-NYFHFHLSMISYUAQ-UHFFFAOYSA-N
Ob Score
23.49423.49416423.494164223.1323.132434513.13243537.7998433537.86.6608859876.6608866.661
Suppress
0
Num Hdonors
01
Drug Likeness
0.4620.5090.556
Num Hacceptors
01
Isomeric Smiles
C/C=C(\C)/CC/C=C(\C)/CCC=C(C)CCCC(C)CCCC(C)CCCC(C)CCCCCC[C@H](C)O
Molecule Weight
116.23144.14206.41212.47
Canonical Smiles
CC=C(C)CCC=C(C)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC(C)O
Herb Alias Names
Farnesane2,6,10-TRIMETHYLDODECANE3891-98-3FarnesanDodecane, 2,6,10-trimethyl-HEMISQUALANE8X81V0IT6QNEOSSANCE TMDUNII-8X81V0IT6QDTXSID1058634
Molecular Weight
144.040206.200212.250
Molecular Weight
116.2212.41212.41 g/mol
Molecular Formula
C15H26C15H32C6H8O4
Molecular Formula
C15H32C7H16O
Molecular Formula
C15H26C15H32C7H16O
Num Rotatable Bonds
469
Fda Maximum Daily Dose (Fdamdd)
0.0080.0200.022
Quantitative Estimate Of Drug Likeness（Qed）
0.4380.4620.509