Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4250
- Core Entity Id
- 7910
- Source Entity Count
- 1
- Preferred Name
- Chebi:7
- Name En
- Pubchem Id
- 105050
- Smiles Canonical
- CC1=CCC2C(C1)C2(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 128.2150
- Inchikey
- BQOFWKZOCNGFEC-BDAKNGLRSA-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
- CC1=CCC2C(C1)C2(C)C
- Cas Id
- 498-15-7
- Ob Score
- 45.1490
- Mol Logp
- 2.2576
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4490
- Polar Surface Area
- 0.0000
- Molecular Volume
- 137.5400
- Alogp
- 2.8720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-3-Carene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S)-(+)-3-Carene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Car-3-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chebi:7
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S)-(+)-3-Carene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S)-(+)-3-Carene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s)-(+)-3-carene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s)-(+)-3-carene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Carene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Carene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Hexanone,2,4-Dimethyl-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-carene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-carene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-carene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-carene; (-)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-carene; (-)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-carene; (-)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hexanone,2,4-dimethyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hexanone,2,4-dimethyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hexanone,2,4-dimethyl-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Car-3-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Car-3-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Car-3-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chebi:7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chebi:7
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chebi:7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
侧柏叶;香薷;川芎;花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CE BAI YE;Mosla chinensis;CHUAN XIONG;Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-3-Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-D-3-Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-D-3-Carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Delta(3)-carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-car-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-car-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-delta3-Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+-)-3-Carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-(+)-3-Carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-(+)-3-Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
13466-78-9
Role
alias
Source
HERB_v2
Preferred
No
Name
13466-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
18641-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
18641-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethyl hexanone-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethyl hexanone-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethyl-3-hexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethyl-3-hexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dimethylhexan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dimethylhexan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexanone, 2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexanone, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
498-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS013029676
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS013029676
Role
alias
Source
HERB_v2
Preferred
No
Name
Carene
Role
alias
Source
HERB_v2
Preferred
No
Name
Carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-044598
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-044598
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70940080
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70940080
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delta-car-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
Delta-car-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-1245331
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-1245331
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodiprene
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodiprene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monoterpenes
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoterpenes
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL269836
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL269836
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-3-Carene(1S)-(+)-3-CareneCar-3-Ene3-Carene3-Hexanone,2,4-Dimethyl-3-carene; (-)-formCarene侧柏叶;香薷;川芎;花椒Zanthoxylum bungeanumCE BAI YE;Mosla chinensis;CHUAN XIONG;Pricklyash peel(+)-D-3-Carene(+)-Delta(3)-carene(+)-car-3-ene(+)-delta3-Carene(+-)-3-Carene(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene13466-78-918641-70-82,4-Dimethyl hexanone-32,4-Dimethyl-3-hexanone2,4-dimethylhexan-3-one3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene3-Hexanone, 2,4-dimethyl-498-15-7AKOS013029676DB-044598DTXSID70940080Delta-car-3-eneEN300-1245331IsodipreneMonoterpenesSCHEMBL2698367.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
13466-78-920296-50-8498-15-7
Hit
C0603
Herb
HBIN003244HBIN008383HBIN008385HBIN008587HBIN009778HBIN019699HBIN020253
Npass
NPC222001NPC268862NPC296337
Tcmid
23284233082457431943214132924341463419534218343393802539496
Tcmsp
MOL000270MOL000916MOL002827MOL008168
Sym Map
SMIT01695SMIT02189SMIT02909SMIT03414SMIT05004SMIT09489SMIT14581SMIT19615SMIT19656
Tcm Id
1522915948159491897024323243242432524326589281608161
Pub Chem
1050502604944246144315686770
Tcmbank
TCMBANKIN019227TCMBANKIN026275TCMBANKIN050605TCMBANKIN060005
Etcm Ingredient
(1S)-(+)-3-Carene3-Carene
Itcmdb Generated
ITX-INGREDIENT-2675B6BD113BITX-INGREDIENT-35C1CACC4252ITX-INGREDIENT-C5CE0B473733ITX-INGREDIENT-F4F41E3AED43ITX-INGREDIENT-F5724F1B6FF3
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
Blood ingredientsOther ingredients
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/h4,8-9H,5-6H2,1-3H3InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1InChI=1S/C8H16O/c1-5-7(4)8(9)6(2)3/h6-7H,5H2,1-4H3
Mol Wt
128.215136.238
Pmi X
22.2896
Cas Id
498-15-7
Energy
72.05
Sc 3 C
7
Sc 3 P
22
Smiles
CC1=CCC2C(C1)C2(C)CCCC(C)C(=O)C(C)C[C@@]12([H])[C@@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(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
7.14626
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
Mol Log P
2.25762.998700000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2v2
Alog P Mr
44.722
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
BQOFWKZOCNGFEC-BDAKNGLRSA-NBQOFWKZOCNGFEC-UHFFFAOYSA-NPZAPVPGZDHJUTO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.14945.1491938245.19845.198081451.05451.0540265671.32371.32306571.32306532
Suppress
0
Tcm Name
侧柏叶;香薷;川芎;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
5.4269
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
37.6149
Shadow Xz
35.3042
Shadow Yz
23.1158
Shadow Nu
1.67335
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/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 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
2.426
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
-301.425
Jurs Dpsa 3
14.9507
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.47036
Jurs Fnsa 3
-0.04961
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
301.425
Jurs Pnsa 2
-141.777
Jurs Pnsa 3
-14.9507
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
90.8568
Jurs Wnsa 2
-42.735
Jurs Wnsa 3
-4.50651
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CE BAI YE;Mosla chinensis;CHUAN XIONG;Pricklyash peel
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
Drug Likeness
0.4490.569
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
01
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
10
Rad Of Gyration
1.37302
Shadow Xyfrac
0.64252
Shadow Xzfrac
0.63194
Shadow Yzfrac
0.66073
Strain Energy
4.59
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
9.66864
Shadow Ylength
6.05484
Shadow Zlength
5.77801
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC2C(C1)C2(C)CCC1=CC[C@@H]2[C@H](C1)C2(C)CCCC(C)C(=O)C(C)C
Molecular Savol
258.918
Molecule Weight
128.24136.236136.26
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
Canonical Smiles
CC1=CCC2C(C1)C2(C)CCCC(C)C(=O)C(C)C
Herb Alias Names
(+)-3-Carene498-15-7(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-eneIsodiprene(+)-delta3-Carene(+)-car-3-ene(+)-D-3-Carene3-Carene, (+)-(+)-Delta(3)-carene
Minimized Energy
67.46
Molecular Weight
136.130
Molecular Volume
137.54
Molecular Weight
136.23136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16C8H16O
Num Rotatable Bonds
03
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)
0.1550.426
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