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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19113
- Core Entity Id
- 24424
- Source Entity Count
- 1
- Preferred Name
- Farnesyl acetate
- Name En
- Pubchem Id
- 1551479
- Smiles Canonical
- CC(=O)OC/C=C(\C)CC/C=C(/C)CCC=C(C)C
- Molecular Formula
- C17H28O2
- Molecular Weight
- 264.4090
- Inchikey
- ZGIGZINMAOQWLX-NCZFFCEISA-N
- Inchi
- InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
- Cas Id
- 29548-30-9
- Ob Score
- 43.6999
- Mol Logp
- 4.9687
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4570
- Polar Surface Area
- 26.3000
- Molecular Volume
- 252.7900
- Alogp
- 5.1390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Farnesyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Farnesyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Farnesyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Farnesyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farnesyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-Farnesyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-Farnesyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
29548-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
29548-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
4128-17-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4128-17-0
Role
alias
Source
HERB_v2
Preferred
No
Name
All-trans-Farnesyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
All-trans-Farnesyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-Farnesyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-Farnesyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花蒿HUANG HUA HAOSweet Wormwood(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate(2E,6E)-Farnesyl acetate29548-30-93,7,11-Trimethyl-2,6,10-dodecatrienyl acetate4128-17-0All-trans-Farnesyl acetateFarnesylacetate[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetatetrans,trans-Farnesyl acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
29548-30-9
Herb
HBIN026388
Npass
NPC197467
Tcmid
33417408797734
Tcmsp
MOL000674MOL012589
Sym Map
SMIT03220SMIT13333SMIT15385
Tcm Id
4389
Pub Chem
155147963850094403
Tcmbank
TCMBANKIN051962
Etcm Ingredient
Farnesyl acetate
Itcmdb Generated
ITX-INGREDIENT-D6DEDE0A9FBFITX-INGREDIENT-F2C4A5C20719
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78085
Jx
3.79356
Jy
3.88136
Bic
0.62359
Cic
1.46706
Phi
10.093
Sic
0.65463
Log D
5.139
Sc 0
19
Sc 1
18
Sc 2
21
Alog P
5.139
Chi 0
14.6734
Chi 1
8.91359
Chi 2
7.79074
In Ch I
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
Mol Wt
264.409
Pmi X
88.7478
Cas Id
29548-30-9
Energy
-0.07
Sc 3 C
4
Sc 3 P
18
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])([H])[H])=C([H])\C([H])([H])OC(=O)C([H])([H])[H]
Zagreb
78
Chi 3 C
1.39384
Chi 3 P
4.35064
Chi V 0
13.0841
Chi V 1
6.9948
Chi V 2
5.26236
Kappa 1
19
Kappa 2
11.7959
Kappa 3
14.2222
Mol Log P
4.968700000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.136
Chi 3 Ch
0
Dipole X
13.1381
Dipole Y
-4.43261
Dipole Z
-0.00037
Iac Mean
1.16963
In Ch Ikey
ZGIGZINMAOQWLX-NCZFFCEISA-N
Is Chiral
0
Ob Score
43.6998554143.69985541;21.96949125
Suppress
1
Tcm Name
黄花蒿
Admet Bbb
1.019
Chi V 3 C
0.78025
Chi V 3 P
2.84112
Es Sum D O
10.611
Es Sum T N
0
E Adj Equ
180.281
E Adj Mag
226.477
Hba Count
2
Hbd Count
0
Iac Total
54.9729
Jurs Rasa
0.87605
Jurs Rncg
0.23334
Jurs Rncs
4.15026
Jurs Rpcg
0.72708
Jurs Rpcs
6.49759
Jurs Rpsa
0.12394
Jurs Sasa
540.643
Jurs Tasa
473.633
Jurs Tpsa
67.0097
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
88.4067
Shadow Xz
54.9509
Shadow Yz
25.1914
Shadow Nu
5.61668
Tcm Name2
HUANG HUA HAO
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3050.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
13.8657
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
0
Es Sum Ss O
4.878
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.85
Kappa 2 Am
10.7433
Kappa 3 Am
13.0874
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
6.566
Es Sum Dss C
3.885
Es Sum S Ch3
9.973
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-352.735
Jurs Dpsa 3
40.1967
Jurs Fnsa 1
0.82621
Jurs Fnsa 2
-1.1048
Jurs Fnsa 3
-0.06506
Jurs Fpsa 1
0.17378
Jurs Fpsa 2
0.06165
Jurs Fpsa 3
0.00929
Jurs Pnsa 1
446.689
Jurs Pnsa 2
-597.298
Jurs Pnsa 3
-35.1735
Jurs Ppsa 1
93.9537
Jurs Ppsa 3
5.0232
Jurs Wnsa 1
241.499
Jurs Wnsa 2
-322.925
Jurs Wnsa 3
-19.0163
Jurs Wpsa 1
50.7954
Jurs Wpsa 3
2.71575
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.752
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
2
Num H Donors
0
Admet Alog P98
5.139
Admet Ext Ppb
-0.214752
Drug Likeness
0.457
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
4
Es Count S Ch3
5
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
3.63726
Shadow Xyfrac
0.50221
Shadow Xzfrac
0.84606
Shadow Yzfrac
0.80378
Strain Energy
2.1
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
264.209
Molecular Sasa
535.016
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.0997
Shadow Ylength
9.21655
Shadow Zlength
3.40052
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
Molecular Savol
458.823
Molecule Weight
264.45
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.90987
Admet Solubility
-4.811
Canonical Smiles
CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
Herb Alias Names
4128-17-029548-30-9trans,trans-Farnesyl acetateAll-trans-Farnesyl acetate(2E,6E)-Farnesyl acetate[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate3,7,11-Trimethyl-2,6,10-dodecatrienyl acetateFarnesylacetate(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
Minimized Energy
-2.17
Molecular Weight
264.210
Molecular Volume
252.79
Molecular Weight
264.403
Molecule Formula
C17H28O2
Num Macro Chains
0
Molecular Formula
C17H28O2
Molecular Formula
C17H28O2
Molecular Formula
C17H28O2
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13333.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.256
Admet Ext Hepatotoxic
-16.8851
Admet Unknown Alog P98
0
Molecular Surface Area
343.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.092
Admet Ext Ppb Applicability#Md
10.5347
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3503
Admet Ext Ppb Applicability#Mdpvalue
0.719987
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
8.60921
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001364
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.653708
Quantitative Estimate Of Drug Likeness（Qed）
0.457