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Herb: 4Ingredient: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35525
- Core Entity Id
- 42677
- Source Entity Count
- 1
- Preferred Name
- Trans-limonene oxide
- Name En
- Pubchem Id
- 449290
- Smiles Canonical
- C=C(C)[C@H]1CC[C@]2(C)O[C@H]2C1
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- CCEFMUBVSUDRLG-BBBLOLIVSA-N
- Inchi
- InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C
- Cas Id
- Ob Score
- 43.2490
- Mol Logp
- 2.5201
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4150
- Polar Surface Area
- 12.5300
- Molecular Volume
- 146.1100
- Alogp
- 2.2680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-trans-limonene oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trans-Limonene Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-limonene oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-limonene oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-limonene oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-trans-Limonene 1,2-epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-trans-Limonene 1,2-epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-trans-Limonene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-trans-Limonene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-limonene 1alpha,2alpha-epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-limonene 1alpha,2alpha-epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-(+)-limonene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-(+)-limonene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
6909-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6909-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-LIMONENE 1,2-EPOXIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-LIMONENE 1,2-EPOXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-1,2-limonene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-1,2-limonene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-d-Limonene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-d-Limonene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-trans-limonene oxide香橼Citrus medica LXIANG YUAN(+)-trans-Limonene 1,2-epoxide(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane(4R)-limonene 1alpha,2alpha-epoxide(r)-(+)-limonene oxide6909-30-4D-LIMONENE 1,2-EPOXIDEcis-1,2-limonene oxidetrans-d-Limonene oxide5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046775
Npass
NPC175122
Tcmid
33092
Tcmsp
MOL007550
Sym Map
SMIT08961
Pub Chem
449290
Tcmbank
TCMBANKIN038827
Etcm Ingredient
(+)-trans-limonene oxide
Itcmdb Generated
ITX-INGREDIENT-92BBB29D4B31
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
1.94018
Jy
1.99116
Bic
0.8366
Cic
0.36363
Phi
1.40375
Sic
0.89488
Log D
2.268
Sc 0
11
Sc 1
12
Sc 2
19
Type
Other ingredients
Alog P
2.268
Chi 0
8.06047
Chi 1
5.1168
Chi 2
5.33355
In Ch I
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1
Mol Wt
152.237
Pmi X
28.7755
Energy
62.1
Sc 3 C
7
Sc 3 P
22
Smiles
[C@]12([H])[C@@](C([H])([H])[H])(O1)C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.44692
Chi 3 P
3.95037
Chi V 0
7.39137
Chi V 1
4.44902
Chi V 2
4.23681
C Count
10
Kappa 1
7.63888
Kappa 2
2.24376
Kappa 3
1.32231
Mol Log P
2.520100000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
45.239
Chi 3 Ch
0.20412
Dipole X
1.43953
Dipole Y
0.90833
Dipole Z
-0.51318
Iac Mean
1.15417
In Ch Ikey
CCEFMUBVSUDRLG-BBBLOLIVSA-N
Is Chiral
0
Ob Score
43.24943.24939143.24939135
Suppress
0
Tcm Name
香橼
Admet Bbb
0.406
Chi V 3 C
0.98144
Chi V 3 P
3.10221
Es Sum D O
0
Es Sum T N
0
E Adj Equ
119.888
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.88733
Jurs Rncg
0.50819
Jurs Rncs
17.9688
Jurs Rpcg
0.51234
Jurs Rpcs
1.48494
Jurs Rpsa
0.11266
Jurs Sasa
313.838
Jurs Tasa
278.48
Jurs Tpsa
35.3582
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
43.2517
Shadow Xz
32.3553
Shadow Yz
21.9893
Shadow Nu
1.86246
Tcm Name2
Citrus medica L
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/trans-limonene oxide.mol2
Chi V 3 Ch
0.11785
Dipole Mag
1.77783
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
5.604
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.35453
Kappa 2 Am
2.09955
Kappa 3 Am
1.22133
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
3.998
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.335
Es Sum S Ch3
4.363
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-268.914
Jurs Dpsa 3
27.1472
Jurs Fnsa 1
0.92842
Jurs Fnsa 2
-0.66917
Jurs Fnsa 3
-0.08019
Jurs Fpsa 1
0.07157
Jurs Fpsa 2
0.01286
Jurs Fpsa 3
0.00631
Jurs Pnsa 1
291.376
Jurs Pnsa 2
-210.008
Jurs Pnsa 3
-25.1653
Jurs Ppsa 1
22.4619
Jurs Ppsa 3
1.98195
Jurs Wnsa 1
91.4448
Jurs Wnsa 2
-65.9084
Jurs Wnsa 3
-7.89783
Jurs Wpsa 1
7.0494
Jurs Wpsa 3
0.62201
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
8.93
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.725
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.285
Es Sum Sss Nh
0
Es Sum Ssss C
0.269
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.268
Admet Ext Ppb
-3.3549
Drug Likeness
0.415
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
0
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.81631
Shadow Xyfrac
0.74948
Shadow Xzfrac
0.68576
Shadow Yzfrac
0.70967
Strain Energy
4.62
Es Count Ss Ch2
3
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
152.12
Molecular Sasa
318.758
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.37412
Shadow Ylength
6.15615
Shadow Zlength
5.03317
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C
Molecular Savol
272.816
Molecule Weight
152.26
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.16365
Admet Solubility
-3.113
Canonical Smiles
CC(=C)C1CCC2(C(C1)O2)C
Herb Alias Names
(+)-trans-Limonene oxide6909-30-4D-LIMONENE 1,2-EPOXIDE(+)-trans-Limonene 1,2-epoxide(r)-(+)-limonene oxidetrans-(+)-Limonene oxidetrans-d-Limonene oxide(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptanecis-1,2-limonene oxide(4R)-limonene 1alpha,2alpha-epoxide
Minimized Energy
57.48
Molecular Weight
152.120
Molecular Volume
146.11
Molecular Weight
152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.021
Admet Ext Hepatotoxic
-6.36238
Admet Unknown Alog P98
0
Molecular Surface Area
177.3
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
10.5093
Fda Maximum Daily Dose (Fdamdd)
0.318
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6345
Admet Ext Ppb Applicability#Mdpvalue
0.731348
Molecular Fractional Polar Surface Area
0.07
Admet Ext Hepatotoxic Applicability#Md
11.464
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000715
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001278
Quantitative Estimate Of Drug Likeness（Qed）
0.415