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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5878
- Core Entity Id
- 9719
- Source Entity Count
- 1
- Preferred Name
- (+)-4-carene
- Name En
- Pubchem Id
- 530422
- Smiles Canonical
- C[C@H]1C=C[C@H]2[C@@H](C1)C2(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- LGNSZMLHOYDATP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3
- Isomeric Smiles
- CC1CC2C(C2(C)C)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.8546
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4490
- Polar Surface Area
- 0.0000
- Molecular Volume
- 137.1900
- Alogp
- 2.6780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-4-carene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-4-carene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)4-Carene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)4-carene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Carene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-(Z)-4-carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-(Z)-4-carene
Role
alias
Source
HERB_v2
Preferred
No
Name
29050-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
29050-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4(5)-carene
Role
alias
Source
HERB_v2
Preferred
No
Name
4(5)-carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
905822-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
905822-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
PGD00V83F3
Role
alias
Source
HERB_v2
Preferred
No
Name
PGD00V83F3
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-PGD00V83F3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PGD00V83F3
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)4-Carene4-Carene川芎CHUAN XIONG(-)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene(1S,3R)-(Z)-4-carene29050-33-74(5)-carene4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene905822-22-2PGD00V83F3UNII-PGD00V83F38.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010290
Npass
NPC256848
Tcmid
280263323536900
Sym Map
SMIT21478
Tcm Id
24352
Pub Chem
530422
Tcmbank
TCMBANKIN000563
Etcm Ingredient
(+)4-carene
Itcmdb Generated
ITX-INGREDIENT-0F1966EA6BC6ITX-INGREDIENT-98D0A89DDD27ITX-INGREDIENT-D887D62A474A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.15548
Jy
2.15548
Bic
0.81505
Cic
0.39999
Phi
1.07314
Sic
0.87958
Log D
2.678
Sc 0
10
Sc 1
11
Sc 2
18
Type
Other ingredients
Alog P
2.678
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/h4-5,7-9H,6H2,1-3H3
Mol Wt
136.238
Pmi X
25.0715
Energy
71.43
Sc 3 C
7
Sc 3 P
22
Smiles
[C@@]12([H])[C@@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])[C@]([H])(C([H])([H])[H])C2([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
1.43506
Chi 3 P
3.748
Chi V 0
7.09385
Chi V 1
4.30453
Chi V 2
4.55152
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.92561
Mol Log P
2.854600000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v2
Alog P Mr
44.988
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
LGNSZMLHOYDATP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
川芎
Admet Bbb
0.674
Chi V 3 C
1.36046
Chi V 3 P
3.24518
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
0.17629
Jurs Rncs
5.02454
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
299.492
Jurs Tasa
299.492
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
36.6129
Shadow Xz
35.6458
Shadow Yz
24.2033
Shadow Nu
1.57402
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/(+)4-Carene.mol2
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
4.814
Es Sum Dss C
0
Es Sum S Ch3
7.107
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.493
Jurs Dpsa 3
16.8993
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.48349
Jurs Fnsa 3
-0.05643
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
299.492
Jurs Pnsa 2
-144.8
Jurs Pnsa 3
-16.8993
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
89.6958
Jurs Wnsa 2
-43.3666
Jurs Wnsa 3
-5.06122
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
1.424
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.762
Es Sum Sss Nh
0
Es Sum Ssss C
0.64
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.678
Admet Ext Ppb
-0.258149
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
2
Es Count Dss C
0
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
1.31594
Shadow Xyfrac
0.69703
Shadow Xzfrac
0.70191
Shadow Yzfrac
0.72528
Strain Energy
4.81
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
300.879
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.94062
Shadow Ylength
5.87502
Shadow Zlength
5.68008
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CC2C(C2(C)C)C=C1
Molecular Savol
257.933
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52489
Admet Solubility
-3.495
Canonical Smiles
CC1CC2C(C2(C)C)C=C1
Herb Alias Names
4-Carene4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene29050-33-7905822-22-2UNII-PGD00V83F34(5)-carene(-)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-enePGD00V83F3(1S,3R)-(Z)-4-carene
Minimized Energy
66.62
Molecular Weight
136.130
Molecular Volume
137.19
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
-2.602
Admet Ext Hepatotoxic
-4.09294
Admet Unknown Alog P98
0
Molecular Surface Area
163.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
8.09287
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8186
Admet Ext Ppb Applicability#Mdpvalue
0.999977
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.68146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004342
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.949981
Quantitative Estimate Of Drug Likeness（Qed）
0.449