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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10418
- Core Entity Id
- 14742
- Source Entity Count
- 1
- Preferred Name
- Alpha-ocimene
- Name En
- Pubchem Id
- 5320249
- Smiles Canonical
- CC(=C)CCC=C(C)C=C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- XJPBRODHZKDRCB-CSKARUKUSA-N
- Inchi
- InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+
- Isomeric Smiles
- CC(=C)CC/C=C(\C)/C=C
- Cas Id
- 502-99-8
- Ob Score
- 21.4310
- Mol Logp
- 3.4750
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4100
- Polar Surface Area
- 0.0000
- Molecular Volume
- 137.8800
- Alogp
- 3.6870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-ocimene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-ocimene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Ocimene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3E)-3,7-dimethylocta-1,3,7-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-3,7-dimethylocta-1,3,7-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-alpha-ocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-alpha-ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-Octatriene, 3,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-Octatriene, 3,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-1,3,7-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-1,3,7-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
502-99-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
502-99-8
Role
alias
Source
HERB_v2
Preferred
No
Name
8DBO41SLJL
Role
alias
Source
HERB_v2
Preferred
No
Name
8DBO41SLJL
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ocimene, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ocimene, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-trans-Ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-trans-Ocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-alpha-Ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-alpha-Ocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyl-1,3,7-octatriene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒;橘皮(陈皮);吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum;JU PI;WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel;Tangerine Pericarp;Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
alpha-trans-ocimene ;1,3,7-octatriene,3,7-dimethyl;alpha-Ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
EINECS 207-957-5
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
α-ocimene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E)-3,7-dimethylocta-1,3,7-triene(E)-alpha-ocimene1,3,7-Octatriene, 3,7-dimethyl-3,7-Dimethylocta-1,3,7-triene502-99-88DBO41SLJLalpha-Ocimene, (E)-alpha-trans-Ocimenetrans-alpha-Ocimene3,7-Dimethyl-1,3,7-octatriene花椒;橘皮(陈皮);吴茱萸Zanthoxylum bungeanum;JU PI;WU ZHU YUPricklyash peel;Tangerine Pericarp;Medicinal Evodia17.温里药(11-13)interior-warming medicinalalpha-trans-ocimene ;1,3,7-octatriene,3,7-dimethyl;alpha-OcimeneEINECS 207-957-5α-ocimene
Cross References
Trusted external identifiers retained for this final record.
Cas
502-99-8
Herb
HBIN015626HBIN001108HBIN015734
Npass
NPC198198
Tcmid
36280
Tcmsp
MOL001101
Sym Map
SMIT03573
Tcm Id
1952368969552
Pub Chem
5320249
Tcmbank
TCMBANKIN050547TCMBANKIN058719
Etcm Ingredient
alpha-Ocimene3,7-Dimethyl-1,3,7-octatriene
Itcmdb Generated
ITX-INGREDIENT-F3C3FBA8A62DITX-INGREDIENT-1253C98BD679ITX-INGREDIENT-76078E13DFC3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
3.52356
Jy
3.52356
Bic
0.87083
Cic
0.19999
Phi
4.64745
Sic
0.93979
Log D
3.687
Sc 0
10
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
3.687
Chi 0
7.98312
Chi 1
4.6639
Chi 2
3.83817
In Ch I
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+
Mol Wt
136.238
Pmi X
12.4824
Cas Id
502-99-8
Energy
-0.83
Sc 3 C
2
Sc 3 P
8
Smiles
C([H])([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])[H]
Zagreb
38
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.17532
Chi V 0
6.98312
Chi V 1
3.60095
Chi V 2
2.64804
C Count
10
Kappa 1
10
Kappa 2
5.76
Kappa 3
7
Mol Log P
3.475000000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.378
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
XJPBRODHZKDRCB-CSKARUKUSA-N
Is Chiral
0
Ob Score
21.43121.43137325
Suppress
0
Tcm Name
花椒;橘皮(陈皮);吴茱萸
Admet Bbb
0.986
Chi V 3 C
0.41666
Chi V 3 P
1.3594
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.15969
Jurs Rncs
8.56251
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
336.688
Jurs Tasa
336.688
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.0908
Shadow Xz
33.8239
Shadow Yz
14.8685
Shadow Nu
3.553
Tcm Name2
Zanthoxylum bungeanum;JU PI;WU ZHU YU
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/3,7-Dimethyl-1,3,7-octatriene.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.22
Kappa 2 Am
5.04062
Kappa 3 Am
6.22
Num Hdonors
0
Num Chains
3
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
7.49
Es Sum Dds N
0
Es Sum Ds Ch
4.055
Es Sum Dss C
2.494
Es Sum S Ch3
4.113
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.688
Jurs Dpsa 3
22.1829
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.62673
Jurs Fnsa 3
-0.06589
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
336.688
Jurs Pnsa 2
-211.009
Jurs Pnsa 3
-22.1829
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
113.358
Jurs Wnsa 2
-71.0441
Jurs Wnsa 3
-7.46871
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel;Tangerine Pericarp;Medicinal Evodia
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.178
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
0
Num H Donors
0
Admet Alog P98
3.687
Admet Ext Ppb
-0.479544
Drug Likeness
0.41
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
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
2
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
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.05991
Shadow Xyfrac
0.69756
Shadow Xzfrac
0.82331
Shadow Yzfrac
0.76628
Strain Energy
0.01
Es Count Ss Ch2
2
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
136.125
Molecular Sasa
349.873
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0817
Shadow Ylength
5.7062
Shadow Zlength
3.4004
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=C)CC/C=C(\C)/C=C
Molecular Savol
302.311
Molecule Weight
136.26
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.03825
Admet Solubility
-3.529
Canonical Smiles
CC(=C)CCC=C(C)C=C
Herb Alias Names
1,3,7-Octatriene, 3,7-dimethyl-trans-alpha-Ocimene3,7-Dimethylocta-1,3,7-triene502-99-88DBO41SLJLalpha-trans-Ocimene(E)-alpha-ocimene(3E)-3,7-dimethylocta-1,3,7-trienealpha-Ocimene, (E)-
Minimized Energy
-0.84
Molecular Weight
136.130
Molecular Volume
137.88
Molecular Weight
136.234
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.887
Admet Ext Hepatotoxic
-5.62555
Admet Unknown Alog P98
0
Molecular Surface Area
192.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.96142
Fda Maximum Daily Dose (Fdamdd)
0.434
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6612
Admet Ext Ppb Applicability#Mdpvalue
0.913321
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.4988
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006032
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.231965
Quantitative Estimate Of Drug Likeness（Qed）
0.410