Relationship Network
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Experiment: 3Herb: 12Ingredient: 1Reference: 7Target: 13Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19038
- Core Entity Id
- 24339
- Source Entity Count
- 1
- Preferred Name
- Farnesol
- Name En
- Pubchem Id
- 1549107
- Smiles Canonical
- CC(C)=CCC/C(C)=C\CC/C(C)=C/CO
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- CRDAMVZIKSXKFV-FBXUGWQNSA-N
- Inchi
- InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
- Cas Id
- 3879-60-5
- Ob Score
- 28.4420
- Mol Logp
- 4.3979
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6330
- Polar Surface Area
- 20.2300
- Molecular Volume
- 219.5100
- Alogp
- 4.7600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E,Z)-Farnesol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Farnesol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-Farnesol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-Trans-Farnesol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,Z)-Farnesol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,Z)-farnesol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z,Z)-Farnesol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(e,z)-farnesol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,z)-farnesol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(z,z)-farnesol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(z,z)-farnesol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farnesol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farnesol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Farnesol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Farnesol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-Farnesol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-Trans-Farnesol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-farnesol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-farnesol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-trans-farnesol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-trans-farnesol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-trans-farnesol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玳玳花;枇杷叶;黄葵;腊梅花;菩提树花;金银花(忍冬);枇杷;生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAI DAI HUA;PI PA YE;HUANG KUI;LA MEI HUA;PU TI SHU HUA;JIN YIN HUA;PI PA;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Citrus;Loquat Leaf;Musk-mallow;Wintersweet Bud;Miquel Linden;Japanese Honeysuckle;Loquat;Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2-cis,6-cis)-farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-cis,6-cis)-farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-trans,6-cis)-farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E)-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6Z)-farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6Z)-farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
16106-95-9
Role
alias
Source
HERB_v2
Preferred
No
Name
16106-95-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (2Z,6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (2Z,6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-trans,6-cis-farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-trans,6-trans-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-trans,6-trans-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
3879-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3879-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4602-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4602-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
Farnesol, (2E,6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesol, (2E,6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Farnesol, (2Z,6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesol, (2Z,6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
cis,cis-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis,cis-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,cis-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,cis-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-farnesol
Role
alias
Source
TCMBank
Preferred
No
Name
z,z-farnesol
Role
alias
Source
HERB_v2
Preferred
No
Name
z,z-farnesol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E,Z)-FarnesolTrans-FarnesolTrans-Trans-Farnesol(Z,Z)-Farnesol玳玳花;枇杷叶;黄葵;腊梅花;菩提树花;金银花(忍冬);枇杷;生姜DAI DAI HUA;PI PA YE;HUANG KUI;LA MEI HUA;PU TI SHU HUA;JIN YIN HUA;PI PA;SHENG JIANGBitter Citrus;Loquat Leaf;Musk-mallow;Wintersweet Bud;Miquel Linden;Japanese Honeysuckle;Loquat;Fresh Common Ginger(2-cis,6-cis)-farnesol(2-trans,6-cis)-farnesol(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol(2E,6E)-Farnesol(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol(2E,6Z)-farnesol(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol(E,E)-Farnesol106-28-516106-95-92,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (2Z,6Z)-2-trans,6-cis-farnesol2-trans,6-trans-Farnesol3879-60-54602-84-0All-trans-FarnesolFarnesol, (2E,6Z)-Farnesol, (2Z,6Z)-cis,cis-Farnesolcis-Farnesoltrans,cis-Farnesoltrans,trans-Farnesolz,z-farnesol
Cross References
Trusted external identifiers retained for this final record.
Cas
106-28-53879-60-54602-84-0
Hit
C0072
Herb
HBIN026322HBIN026385HBIN046756HBIN046851HBIN046852HBIN049092
Npass
NPC103213NPC29091NPC300623NPC83470
Tcmid
237392502532706407727733
Tcmsp
MOL000247MOL000252MOL003112
Sym Map
SMIT00022SMIT02890SMIT05246SMIT27242SMIT27259
Tcm Id
2002820029409423
Pub Chem
154910715491093327445070
Tcmbank
TCMBANKIN009154TCMBANKIN050759TCMBANKIN058838
Etcm Ingredient
(E,Z)-farnesol
Itcmdb Generated
ITX-INGREDIENT-729B3626F768ITX-INGREDIENT-A6491F4C06B7ITX-INGREDIENT-A77919E9ACD9ITX-INGREDIENT-D0D215D81F91
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.82781
Jx
3.76604
Jy
3.79539
Bic
0.67814
Cic
1.17218
Phi
8.92692
Sic
0.70695
Log D
4.76
Sc 0
16
Sc 1
15
Sc 2
17
Type
Other ingredients
Alog P
4.76
Chi 0
12.3889
Chi 1
7.55774
Chi 2
6.25467
In Ch I
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-
Mol Wt
222.372
Pmi X
69.5363
Cas Id
3879-60-5
Energy
-1.2
Sc 3 C
3
Sc 3 P
15
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])O[H])\C([H])([H])[H]CC(=CCCC(=CCCC(=CCO)C)C)C
Zagreb
64
Chi 3 C
0.98559
Chi 3 P
3.65371
Chi V 0
11.2148
Chi V 1
6.1141
Chi V 2
4.64235
Kappa 1
16
Kappa 2
10.173
Kappa 3
11.3244
Mol Log P
4.397900000000003
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
74.984
Chi 3 Ch
0
Dipole X
2.18769
Dipole Y
-0.83569
Dipole Z
-0.0001
Iac Mean
1.0872
In Ch Ikey
CRDAMVZIKSXKFV-FBXUGWQNSA-NCRDAMVZIKSXKFV-GNESMGCMSA-NCRDAMVZIKSXKFV-YFVJMOTDSA-N
Is Chiral
0
Ob Score
28.4419913528.44236.7265386936.72741.1358049541.136
Suppress
0
Tcm Name
玳玳花;枇杷叶;黄葵;腊梅花;菩提树花;金银花(忍冬);枇杷;生姜
Admet Bbb
0.988
Chi V 3 C
0.69692
Chi V 3 P
2.56248
Es Sum D O
0
Es Sum T N
0
E Adj Equ
137.838
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
45.6625
Jurs Rasa
0.88705
Jurs Rncg
0.34075
Jurs Rncs
18.2553
Jurs Rpcg
1
Jurs Rpcs
31.3984
Jurs Rpsa
0.11294
Jurs Sasa
474.312
Jurs Tasa
420.739
Jurs Tpsa
53.5731
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
75.9083
Shadow Xz
46.8302
Shadow Yz
24.0432
Shadow Nu
4.84769
Tcm Name2
DAI DAI HUA;PI PA YE;HUANG KUI;LA MEI HUA;PU TI SHU HUA;JIN YIN HUA;PI PA;SHENG JIANG
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/3049.mol2
Reference
2, 6, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.34187
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.715
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.18
Kappa 2 Am
9.40914
Kappa 3 Am
10.5227
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.48
Es Sum Dss C
4.138
Es Sum S Ch3
8.552
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-411.515
Jurs Dpsa 3
41.8628
Jurs Fnsa 1
0.9338
Jurs Fnsa 2
-1.07466
Jurs Fnsa 3
-0.08419
Jurs Fpsa 1
0.06619
Jurs Fpsa 2
0.00407
Jurs Fpsa 3
0.00407
Jurs Pnsa 1
442.913
Jurs Pnsa 2
-509.722
Jurs Pnsa 3
-39.9295
Jurs Ppsa 1
31.3984
Jurs Ppsa 3
1.9333
Jurs Wnsa 1
210.079
Jurs Wnsa 2
-241.767
Jurs Wnsa 3
-18.9391
Jurs Wpsa 1
14.8926
Jurs Wpsa 3
0.91698
Num Pi Bonds
0
Tcm Name En
Bitter Citrus;Loquat Leaf;Musk-mallow;Wintersweet Bud;Miquel Linden;Japanese Honeysuckle;Loquat;Fresh Common Ginger
Admet Psa 2 D
20.815
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.613
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.76
Admet Ext Ppb
0.561332
Drug Likeness
0.633
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
2.86275
Shadow Xyfrac
0.52101
Shadow Xzfrac
0.83534
Shadow Yzfrac
0.8
Strain Energy
0.56
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
483.092
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4854
Shadow Ylength
8.83768
Shadow Zlength
3.40066
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)CCC(=CCC/C(=C\CC/C(=C/CO)/C)/C)CCC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C
Molecular Savol
413.138
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.315112
Admet Solubility
-3.917
Canonical Smiles
CC(=CCCC(=CCCC(=CCO)C)C)C
Herb Alias Names
2-trans,6-cis-farnesol(2E,6Z)-farnesoltrans,cis-Farnesol2E,6Z-farnesol3879-60-5Farnesol, (2E,6Z)-(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol(2-trans,6-cis)-farnesolfarnesol
Minimized Energy
-1.76
Molecular Weight
222.200
Molecular Volume
219.51
Molecular Weight
222.366222.37222.37 g/mol
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.444
Admet Ext Hepatotoxic
-11.4161
Admet Unknown Alog P98
0
Molecular Surface Area
297.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.107
Admet Ext Ppb Applicability#Md
10.5617
Fda Maximum Daily Dose (Fdamdd)
0.205
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.639
Admet Ext Ppb Applicability#Mdpvalue
0.707722
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
8.95473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006315
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.479923
Quantitative Estimate Of Drug Likeness（Qed）
0.633