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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13764
- Core Entity Id
- 18469
- Source Entity Count
- 1
- Preferred Name
- Carene-4
- Name En
- Pubchem Id
- 78249
- Smiles Canonical
- CC1=C[C@H]2[C@@H](CC1)C2(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- IBVJWOMJGCHRRW-BDAKNGLRSA-N
- Inchi
- InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
- Isomeric Smiles
- CC1=C[C@H]2[C@H](C2(C)C)CC1
- Cas Id
- Ob Score
- Mol Logp
- 2.9987
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4490
- Polar Surface Area
- 0.0000
- Molecular Volume
- 139.6000
- Alogp
- 2.8720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carene-4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carene-4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carene-4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Carene-4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
宽叶羌活;黄花蒿;橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE QIANG HUO;HUANG HUA HAO;JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forbes Notopterygium;Sweet Wormwood;Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-2-Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-2-Carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6R)-3,7,7-TRIMETHYLBICYCLO(4.1.0)HEPT-2-ENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6R)-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-2-ENE
Role
alias
Source
HERB_v2
Preferred
No
Name
4497-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4497-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4QX1KE38EF
Role
alias
Source
HERB_v2
Preferred
No
Name
4QX1KE38EF
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4QX1KE38EF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4QX1KE38EF
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-4-carene
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-4-carene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
宽叶羌活;黄花蒿;橘皮(陈皮)KUAN YE QIANG HUO;HUANG HUA HAO;JU PIForbes Notopterygium;Sweet Wormwood;Tangerine Pericarp(+)-2-Carene(1S,6R)-3,7,7-TRIMETHYLBICYCLO(4.1.0)HEPT-2-ENE(1S,6R)-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-2-ENE4497-92-14QX1KE38EFBicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-UNII-4QX1KE38EFdelta-4-carene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019737
Npass
NPC12664
Tcmid
3195
Tcm Id
5891
Pub Chem
78249
Tcmbank
TCMBANKIN053721
Etcm Ingredient
Carene-4
Itcmdb Generated
ITX-INGREDIENT-8EA7EC2981A5ITX-INGREDIENT-9F7250A3AD23
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84643
Jx
2.19932
Jy
2.19932
Bic
0.79399
Cic
0.47548
Phi
1.07314
Sic
0.85686
Log D
2.872
Sc 0
10
Sc 1
11
Sc 2
18
Alog P
2.872
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.95257
In Ch I
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
Mol Wt
136.238
Pmi X
21.8479
Energy
68.23
Sc 3 C
7
Sc 3 P
22
Smiles
C1(C([H])([H])[H])=C([H])[C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H]
Zagreb
58
Chi 3 C
1.43506
Chi 3 P
3.748
Chi V 0
7.14626
Chi V 1
4.29449
Chi V 2
4.50533
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.92561
Mol Log P
2.998700000000001
Sc 3 Ch
1
Alog P Mr
44.722
Chi 3 Ch
0.16666
Dipole X
-0.00001
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
IBVJWOMJGCHRRW-BDAKNGLRSA-N
Is Chiral
0
Tcm Name
宽叶羌活;黄花蒿;橘皮(陈皮)
Admet Bbb
0.734
Chi V 3 C
1.32888
Chi V 3 P
3.28623
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.267
E Adj Mag
186.117
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.17502
Jurs Rncs
4.31191
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
301.425
Jurs Tasa
301.425
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
38.3962
Shadow Xz
35.3196
Shadow Yz
22.8502
Shadow Nu
1.69088
Tcm Name2
KUAN YE QIANG HUO;HUANG HUA HAO;JU PI
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/1191.mol2
Reference
2, 660
Chi V 3 Ch
0.16666
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
6.4502
Kappa 2 Am
1.66374
Kappa 3 Am
0.85432
Num Hdonors
0
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
2.494
Es Sum Dss C
1.617
Es Sum S Ch3
7.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.425
Jurs Dpsa 3
14.8397
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.46618
Jurs Fnsa 3
-0.04924
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
301.425
Jurs Pnsa 2
-140.518
Jurs Pnsa 3
-14.8397
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
90.8568
Jurs Wnsa 2
-42.3555
Jurs Wnsa 3
-4.47305
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Forbes Notopterygium;Sweet Wormwood;Tangerine Pericarp
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
2.796
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.955
Es Sum Sss Nh
0
Es Sum Ssss C
0.65
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.872
Admet Ext Ppb
0.678998
Drug Likeness
0.449
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
1
Es Count Dss C
1
Es Count S Ch3
3
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
8
Organic Count
10
Rad Of Gyration
1.35891
Shadow Xyfrac
0.65108
Shadow Xzfrac
0.62561
Shadow Yzfrac
0.65517
Strain Energy
6.96
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
303.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.77038
Shadow Ylength
6.03583
Shadow Zlength
5.77825
Admet Bbb Level
0
Isomeric Smiles
CC1=C[C@H]2[C@H](C2(C)C)CC1
Molecular Savol
258.918
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83447
Admet Solubility
-3.665
Canonical Smiles
CC1=CC2C(C2(C)C)CC1
Herb Alias Names
(+)-2-Carene4497-92-1Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-2-Carene, (+)-4QX1KE38EFBicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-(1S,6R)-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-2-ENEUNII-4QX1KE38EF(1S,6R)-3,7,7-TRIMETHYLBICYCLO(4.1.0)HEPT-2-ENEdelta-4-carene
Minimized Energy
61.27
Molecular Weight
136.130
Molecular Volume
139.6
Molecular Weight
136.234
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.428
Admet Ext Hepatotoxic
-5.34519
Admet Unknown Alog P98
0
Molecular Surface Area
165.62
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
8.74348
Fda Maximum Daily Dose (Fdamdd)
0.072
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.259
Admet Ext Ppb Applicability#Mdpvalue
0.999018
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.13576
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013525
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.389777
Quantitative Estimate Of Drug Likeness（Qed）
0.449