ITCMDBv1
IngredientID 12502

(-)-beta-phellandrene

C10H16

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Herb: 12Ingredient: 1Target: 8Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12502
Core Entity Id
17065
Source Entity Count
1
Preferred Name
(-)-beta-phellandrene
Name En
Pubchem Id
11142
Smiles Canonical
C=C1C=C[C@@H](C(C)C)CC1
Molecular Formula
C10H16
Molecular Weight
136.2380
Inchikey
LFJQCDVYDGGFCH-JTQLQIEISA-N
Inchi
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
Isomeric Smiles
CC(C)C1CCC(=C)C=C1
Cas Id
Ob Score
40.3020
Mol Logp
3.1648
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.5190
Polar Surface Area
0.0000
Molecular Volume
136.8500
Alogp
3.3080

Names

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

Name
(+)-Beta-Phellandrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Beta-Phellandrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-beta-phellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-beta-phellandrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Methylene-6-(1-methylethyl)cyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methylene-6-(1-methylethyl)cyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methylene-6-(1-methylethyl)cyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylene-6-(1-methylethyl)cyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Phellandrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山奈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒;川芎;陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
辐射松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU SHE SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHAN NAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GaIanga ResurrectionI iIy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Montery Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel;CHUAN XIONG;Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-p-mentha-1(7),2-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-p-mentha-1(7),2-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-p-mentha-1(7),2-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-isopropyl-6-methylenecyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-isopropyl-6-methylenecyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-p-Menthadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-p-Menthadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyl-6-methylene-1-cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-6-methylene-1-cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyl-6-methylenecyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-6-methylenecyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyl-1-methylene-2-cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyl-1-methylene-2-cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
555-10-2
Role
alias
Source
HERB_v2
Preferred
No
Name
555-10-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6153-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6153-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6153-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6153-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7554ZL3VUX
Role
alias
Source
HERB_v2
Preferred
No
Name
7554ZL3VUX
Role
alias
Source
itcmdb_public
Preferred
No
Name
BETA-PHELLANDRENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 3-methylene-6-(1-methylethyl)-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 3-methylene-6-(1-methylethyl)-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 3-methylene-6-(1-methylethyl)-, (6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 3-methylene-6-(1-methylethyl)-, (6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-beta-Phellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-beta-Phellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
PHELLANDRENE, BETA
Role
alias
Source
HERB_v2
Preferred
No
Name
PHELLANDRENE, BETA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7554ZL3VUX
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7554ZL3VUX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V8A8NZ60JW
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V8A8NZ60JW
Role
alias
Source
HERB_v2
Preferred
No
Name
V8A8NZ60JW
Role
alias
Source
HERB_v2
Preferred
No
Name
V8A8NZ60JW
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Phellandrene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Phellandrene l-form
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Phellandrene l-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Phellandrene, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-phellandrene d-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-phellandrene d-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1(7),2-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13);8.活血化瘀药(33-33);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal;blood-activating and stasis-resolving medicinal;qi-regulating 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.

(+)-Beta-Phellandrene3-Methylene-6-(1-methylethyl)cyclohexenebeta-Phellandrene山奈花椒;川芎;陈皮辐射松FU SHE SONGSHAN NAIZanthoxylum bungeanumGaIanga ResurrectionI iIyMontery PinePricklyash peel;CHUAN XIONG;Pericarpium Citri Reticulatae(-)-p-mentha-1(7),2-diene(4R)-p-mentha-1(7),2-diene(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene(R)-3-isopropyl-6-methylenecyclohexene2-p-Menthadiene3-Isopropyl-6-methylene-1-cyclohexene3-Isopropyl-6-methylenecyclohex-1-ene4-Isopropyl-1-methylene-2-cyclohexene555-10-26153-16-86153-17-97554ZL3VUXCyclohexene, 3-methylene-6-(1-methylethyl)-, (+)-Cyclohexene, 3-methylene-6-(1-methylethyl)-, (-)-Cyclohexene, 3-methylene-6-(1-methylethyl)-, (6S)-D-beta-PhellandrenePHELLANDRENE, BETAUNII-7554ZL3VUXUNII-V8A8NZ60JWV8A8NZ60JWbeta-Phellandrene l-formbeta-Phellandrene, (+)-beta-phellandrene d-form [MI]p-Mentha-1(7),2-diene17.温里药(11-13);8.活血化瘀药(33-33);5.理气药(22-22)interior-warming medicinal;blood-activating and stasis-resolving medicinal;qi-regulating medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
555-10-26153-17-9
Herb
HBIN008938HBIN018231HBIN018232
Npass
NPC142871NPC144023NPC299529
Tcmid
1704228770316113424536829
Tcmsp
MOL000257MOL002028
Sym Map
SMIT02450SMIT02897SMIT04345SMIT17160
Tcm Id
6260
Pub Chem
11142442484443161
Tcmbank
TCMBANKIN010881TCMBANKIN053698TCMBANKIN056923TCMBANKIN059203
Etcm Ingredient
3-Methylene-6-(1-methylethyl)cyclohexene
Itcmdb Generated
ITX-INGREDIENT-29AAF9133FEBITX-INGREDIENT-29C43943F09AITX-INGREDIENT-2E2750BB5BDFITX-INGREDIENT-9693262D62EA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.12192
Jx
2.52584
Jy
2.52584
Bic
0.87083
Cic
0.19999
Phi
2.31075
Sic
0.93979
Log D
3.308
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.308
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1
Mol Wt
136.238
Pmi X
19.806419.806819.8072
Energy
0.4
Sc 3 C
3
Sc 3 P
14
Smiles
C([H])([H])([H])C([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C1[H]C1([H])([H])C(=C([H])[H])C([H])=C([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H][C@@]1([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
6.93072
Chi V 1
4.05873
Chi V 2
3.46391
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
3.164800000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.746
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.000010
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
LFJQCDVYDGGFCH-JTQLQIEISA-NLFJQCDVYDGGFCH-SNVBAGLBSA-NLFJQCDVYDGGFCH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.30240.3023156440.445
Suppress
0
Tcm Name
山奈花椒;川芎;陈皮辐射松
Admet Bbb
0.868
Chi V 3 C
0.61375
Chi V 3 P
2.23421
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.17374
Jurs Rncs
10.826910.9948
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
305.289306.738
Jurs Tasa
305.289306.738
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.109944.1105
Shadow Xz
30.340830.342
Shadow Yz
18.809518.809918.8104
Shadow Nu
2.414812.41492.41492
Tcm Name2
FU SHE SONGSHAN NAIZanthoxylum bungeanum
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Beta-phellandrene.mol2/TCM_database/2003_3d_all/5646.mol2/TCM_database/2003_3d_all/6761.mol2
Reference
13442658660
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
7.58548
Kappa 2 Am
3.04628
Kappa 3 Am
1.99525
Num Hdonors
0
Num Chains
3
Num Rings3
0
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
3.921
Es Sum Dds N
0
Es Sum Ds Ch
4.476
Es Sum Dss C
1.288
Es Sum S Ch3
4.561
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.289-306.738
Jurs Dpsa 3
19.356719.4042
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.55141
Jurs Fnsa 3
-0.06326-0.06341
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
305.289306.738
Jurs Pnsa 2
-168.337-169.137
Jurs Pnsa 3
-19.3567-19.4042
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
93.201494.0884
Jurs Wnsa 2
-51.3916-51.8807
Jurs Wnsa 3
-5.90939-5.95201
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GaIanga ResurrectionI iIy Montery Pine Pricklyash peel;CHUAN XIONG;Pericarpium Citri Reticulatae
Level1 Name
17.温里药(11-13);8.活血化瘀药(33-33);5.理气药(22-22)
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
2.492
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.592
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
3.308
Admet Ext Ppb
1.50385
Drug Likeness
0.519
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
6
Organic Count
10
Rad Of Gyration
1.468011.46804
Shadow Xyfrac
0.75374
Shadow Xzfrac
0.76384
Shadow Yzfrac
0.77619
Strain Energy
0.03
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
331.345
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.7949.79403
Shadow Ylength
5.975185.97525.97528
Shadow Zlength
4.055624.055644.05579
Level1 Name En
interior-warming medicinal;blood-activating and stasis-resolving medicinal;qi-regulating medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1CCC(=C)C=C1CC(C)[C@@H]1CCC(=C)C=C1CC(C)[C@H]1CCC(=C)C=C1
Molecular Savol
285.402
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.50528
Admet Solubility
-3.675
Canonical Smiles
CC(C)C1CCC(=C)C=C1
Herb Alias Names
BETA-PHELLANDRENE555-10-2p-Mentha-1(7),2-diene3-Isopropyl-6-methylenecyclohex-1-ene2-p-MenthadienePHELLANDRENE, BETA.beta.-Phellandrene3-Isopropyl-6-methylene-1-cyclohexene4-Isopropyl-1-methylene-2-cyclohexene
Minimized Energy
0.37
Molecular Weight
136.130
Molecular Volume
136.85137.88
Molecular Weight
136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.689
Admet Ext Hepatotoxic
-5.71003
Admet Unknown Alog P98
0
Molecular Surface Area
171.42
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
8.96539
Fda Maximum Daily Dose (Fdamdd)
0.830
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9768
Admet Ext Ppb Applicability#Mdpvalue
0.997205
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.73948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.023109
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.152264
Quantitative Estimate Of Drug Likeness（Qed）
0.519