ITCMDBv1
IngredientID 40903

Delta(3)-Carene

C10H16

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Herb: 1Ingredient: 1Target: 3Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40903
Core Entity Id
83914
Source Entity Count
1
Preferred Name
Delta(3)-Carene
Name En
Pubchem Id
26049
Smiles Canonical
CC1=CC[C@H]2[C@@H](C1)C2(C)C
Molecular Formula
C10H16
Molecular Weight
136.2300
Inchikey
BQOFWKZOCNGFEC-UHFFFAOYSA-N
Inchi
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.8720
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
Polar Surface Area
0.0000
Molecular Volume
138.9100
Alogp
2.8720

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Delta(3)-Carene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta(3)-Carene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
delta(3)-carene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
delta-3-carene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
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

Aliases

Additional names normalized into the restored final schema.

delta-3-carene花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023175
Sym Map
SMIT23440
Tcmbank
TCMBANKIN002673TCMBANKIN030177
Etcm Ingredient
delta-3-carenedelta3-carene
Itcmdb Generated
ITX-INGREDIENT-4793615881DAITX-INGREDIENT-636552CE26D2ITX-INGREDIENT-9FC03A30CAEFITX-INGREDIENT-CFEB974338F4

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.64643
Jx
2.13014
Jy
2.13014
Bic
0.7382
Cic
0.67548
Phi
1.07314
Sic
0.79665
Log D
2.872
Sc 0
10
Sc 1
11
Sc 2
18
Type
Other ingredients
Alog P
2.872
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.95257
Pmi X
23.4851
Energy
75.1
Sc 3 C
7
Sc 3 P
22
Smiles
C1(C([H])([H])[H])=C([H])C([H])([H])[C@@]2([H])[C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC1=CCC2C(C1)C2(C)C
Zagreb
58
37 Flag
37
Chi 3 C
1.43506
Chi 3 P
3.748
Chi V 0
7.14626
Chi V 1
4.27765
Chi V 2
4.52465
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.92561
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v2
Alog P Mr
44.722
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
Is Chiral
0
Suppress
0
Tcm Name
花椒
Admet Bbb
0.734
Chi V 3 C
1.35051
Chi V 3 P
3.38336
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
0.1812
Jurs Rncs
5.38313
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
301.666
Jurs Tasa
301.666
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
37.5175
Shadow Xz
34.792
Shadow Yz
23.5314
Shadow Nu
1.62238
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/delta-3-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 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
2.426
Es Sum Dss C
1.617
Es Sum S Ch3
7.091
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.666
Jurs Dpsa 3
15.0033
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.47036
Jurs Fnsa 3
-0.04974
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
301.666
Jurs Pnsa 2
-141.89
Jurs Pnsa 3
-15.0033
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
91.0025
Jurs Wnsa 2
-42.8035
Jurs Wnsa 3
-4.526
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
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
2.723
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.049
Es Sum Sss Nh
0
Es Sum Ssss C
0.674
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.872
Admet Ext Ppb
0.258051
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
10
Rad Of Gyration
1.36131
Shadow Xyfrac
0.64986
Shadow Xzfrac
0.62777
Shadow Yzfrac
0.66129
Strain Energy
7.12
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
9.48231
Shadow Ylength
6.0883
Shadow Zlength
5.84466
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Molecular Savol
258.918
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82001
Admet Solubility
-3.665
Minimized Energy
67.98
Molecular Weight
136.130
Molecular Volume
138.91
Molecular Weight
136.23 g/mol136.234
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
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
-2.399
Admet Ext Hepatotoxic
-4.32976
Admet Unknown Alog P98
0
Molecular Surface Area
165.71
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
8.51311
Fda Maximum Daily Dose (Fdamdd)
0.1980.449
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2733
Admet Ext Ppb Applicability#Mdpvalue
0.999706
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.08188
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013153
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.863382
Quantitative Estimate Of Drug Likeness（Qed）
0.449