Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2921
- Core Entity Id
- 6435
- Source Entity Count
- 1
- Preferred Name
- 30469-22-8
- Name En
- Pubchem Id
- 10329459
- Smiles Canonical
- CC1C2CC(C2(C)C)CC1=O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- MQPHVIPKLRXGDJ-GJMOJQLCSA-N
- Inchi
- InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3
- Isomeric Smiles
- CC1C2CC(C2(C)C)CC1=O
- Cas Id
- 14575-93-0
- Ob Score
- 49.9540
- Mol Logp
- 2.2576
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5200
- Polar Surface Area
- 17.0700
- Molecular Volume
- 144.4000
- Alogp
- 1.9100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,2R,5S)-2,6,6-Trimethylnorpinan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
30469-22-8
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,5S)-2,6,6-Trimethylnorpinan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,5S)-2,6,6-trimethylnorpinan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r,5s)-2,6,6-trimethylnorpinan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,2r,5s)-2,6,6-trimethylnorpinan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Pinocamphone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-pinocamphone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-pinocamphone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
30469-22-8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
30469-22-8
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
30469-22-8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
30469-22-8
Role
preferred
Source
TCMBank
Preferred
Yes
Name
30469-22-8
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocamphopinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocamphopinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopinocamphone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isopinocamphone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopinocamphone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopinocamphone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopinocamphone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pinocamphone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinocamphone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinocamphone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isocamphopinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pinocamphone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金线草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN XIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+)-Isopinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Pinanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Pinanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Pinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Pinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1)-(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5S)-2,6,6-trimethyl-3-norpinanone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S)-2,7,7-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5S)-Isopinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S)-Isopinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5R)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R)-2,6,6-trimethyl-3-norpinanone
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5R)-2,6,6-trimethylnorpinan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5R)-2,7,7-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1alpha,2alpha,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1alpha,2alpha,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1alpha,2beta,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1alpha,2beta,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Pinanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Pinanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Pinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Pinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
14575-93-0
Role
alias
Source
TCMBank
Preferred
No
Name
14575-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
14575-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
15358-88-0
Role
alias
Source
HERB_v2
Preferred
No
Name
15358-88-0
Role
alias
Source
TCMBank
Preferred
No
Name
15358-88-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1S,2R,5R-3-Pinanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1S,2R,5R-3-Pinanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-trimethylnorpinan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-trimethylnorpinan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24558-58-5
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pinanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pinanone
Role
alias
Source
HERB_v2
Preferred
No
Name
473-62-1
Role
alias
Source
HERB_v2
Preferred
No
Name
473-62-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-60-4
Role
alias
Source
HERB_v2
Preferred
No
Name
547-60-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8W3PLY2V8K
Role
alias
Source
itcmdb_public
Preferred
No
Name
8W3PLY2V8K
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Pinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Pinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-469-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-469-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 238-619-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 239-394-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 250-212-4
Role
alias
Source
TCMBank
Preferred
No
Name
Isocamphopinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocamphopinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Pinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Pinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q366628FXX
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q366628FXX
Role
alias
Source
HERB_v2
Preferred
No
Name
[1S-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-pinanone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-pinanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-Pinanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-Pinanone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Pinocamphone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Pinocamphone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,5S)-2,6,6-Trimethylnorpinan-3-One1-PinocamphoneIsocamphopinoneIsopinocamphonePinocamphone金线草JIN XIAN CAO(+)-Isopinocamphone(+)-Pinanone(-)-Pinocamphone(1)-(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one(1R,2R,5S)-2,6,6-trimethyl-3-norpinanone(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one(1R,2R,5S)-2,7,7-trimethylbicyclo[3.1.1]heptan-3-one(1R,2R,5S)-Isopinocamphone(1R-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one(1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one(1S,2S,5R)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE(1S,2S,5R)-2,6,6-trimethyl-3-norpinanone(1S,2S,5R)-2,6,6-trimethylnorpinan-3-one(1S,2S,5R)-2,7,7-trimethylbicyclo[3.1.1]heptan-3-one(1S-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one(1alpha,2alpha,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one(1alpha,2beta,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one(E)-Pinanone(E)-Pinocamphone14575-93-015358-88-01S,2R,5R-3-Pinanone2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one2,6,6-trimethylnorpinan-3-one24558-58-53-Pinanone473-62-1547-60-48W3PLY2V8KBicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-D-PinocamphoneEINECS 207-469-2EINECS 238-619-5EINECS 239-394-6EINECS 250-212-4L-PinocamphoneQ366628FXX[1S-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-onecis-3-pinanonetrans-3-Pinanonetrans-Pinocamphone
Cross References
Trusted external identifiers retained for this final record.
Cas
14575-93-018358-53-7473-62-1
Herb
HBIN002993HBIN003059HBIN006870HBIN030546HBIN031033HBIN039993
Npass
NPC11780NPC23801NPC258750NPC48739
Tcmid
1159917386235462472536848
Tcmsp
MOL003618MOL007322MOL007325
Sym Map
SMIT01798SMIT02263SMIT05662SMIT08783SMIT08784SMIT16061
Tcm Id
172433739109
Pub Chem
103294591103812311188642710584532
Tcmbank
TCMBANKIN001169TCMBANKIN001604TCMBANKIN029977TCMBANKIN053064TCMBANKIN060370
Etcm Ingredient
30469-22-8Isopinocamphone
Itcmdb Generated
ITX-INGREDIENT-3C222971F0A8ITX-INGREDIENT-53469A315DA5ITX-INGREDIENT-F66A28C9B170
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.2102
Jy
2.23647
Bic
0.88573
Cic
0.18181
Phi
1.25123
Sic
0.94744
Log D
1.91
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.91
Chi 0
8.22361
Chi 1
5.03171
Chi 2
5.43258
In Ch I
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
Mol Wt
152.237
Pmi X
35.5782
Energy
37.96
Sc 3 C
8
Sc 3 P
28
Smiles
CC1C2CC(C2(C)C)CC1=O[C@@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)[C@]1([H])C([H])([H])[H])C2([H])[H]
Zagreb
64
Chi 3 C
1.60102
Chi 3 P
4.73485
Chi V 0
7.55451
Chi V 1
4.55913
Chi V 2
4.81959
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.81632
Mol Log P
2.2576
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.539
Chi 3 Ch
0
Dipole X
-0.60832
Dipole Y
0.15503
Dipole Z
0.08971
Iac Mean
1.15417
In Ch Ikey
MQPHVIPKLRXGDJ-GJMOJQLCSA-NMQPHVIPKLRXGDJ-PRJMDXOYSA-NMQPHVIPKLRXGDJ-RNJXMRFFSA-NMQPHVIPKLRXGDJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.95396949.95450.4347648250.435
Suppress
01
Tcm Name
金线草
Admet Bbb
0.163
Chi V 3 C
1.42287
Chi V 3 P
4.10531
Es Sum D O
11.322
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.85086
Jurs Rncg
0.49699
Jurs Rncs
22.3655
Jurs Rpcg
0.82969
Jurs Rpcs
1.60313
Jurs Rpsa
0.14913
Jurs Sasa
301.744
Jurs Tasa
256.742
Jurs Tpsa
45.0014
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
38.2898
Shadow Xz
33.7077
Shadow Yz
28.6906
Shadow Nu
1.40872
Tcm Name2
JIN XIAN CAO
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/4492.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
0.63413
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
7.32614
Kappa 2 Am
1.87869
Kappa 3 Am
0.74301
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dss C
0.505
Es Sum S Ch3
6.729
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.76
Jurs Dpsa 3
25.4031
Jurs Fnsa 1
0.85752
Jurs Fnsa 2
-0.51651
Jurs Fnsa 3
-0.08175
Jurs Fpsa 1
0.14247
Jurs Fpsa 2
0.02332
Jurs Fpsa 3
0.00244
Jurs Pnsa 1
258.752
Jurs Pnsa 2
-155.854
Jurs Pnsa 3
-24.666
Jurs Ppsa 1
42.9917
Jurs Ppsa 3
0.73715
Jurs Wnsa 1
78.0768
Jurs Wnsa 2
-47.0278
Jurs Wnsa 3
-7.44281
Jurs Wpsa 1
12.9725
Jurs Wpsa 3
0.22243
Num Pi Bonds
0
Tcm Name En
Longtube Ground Ivy
Admet Psa 2 D
17.3
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
2.157
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.735
Es Sum Sss Nh
0
Es Sum Ssss C
0.465
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.91
Admet Ext Ppb
-2.48662
Drug Likeness
0.52
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
0
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.3373
Shadow Xyfrac
0.66176
Shadow Xzfrac
0.6186
Shadow Yzfrac
0.69852
Strain Energy
4.16
Es Count Ss Ch2
2
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
152.12
Molecular Sasa
307.934
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.7613
Shadow Ylength
6.60405
Shadow Zlength
6.21933
Admet Bbb Level
1
Isomeric Smiles
CC1C2CC(C2(C)C)CC1=OC[C@@H]1[C@@H]2C[C@@H](C2(C)C)CC1=OC[C@@H]1[C@H]2C[C@H](C2(C)C)CC1=OC[C@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O
Molecular Savol
263.707
Molecule Weight
152.235152.26
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75199
Admet Solubility
-2.947
Canonical Smiles
CC1C2CC(C2(C)C)CC1=O
Herb Alias Names
3-Pinanone2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one(E)-Pinocamphone15358-88-0(1alpha,2beta,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-oneBicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-trans-Pinocamphone1S,2R,5R-3-PinanoneD-Pinocamphone2,6,6-trimethylnorpinan-3-one
Minimized Energy
33.8
Molecular Weight
152.120
Molecular Volume
144.4
Molecular Weight
152.23152.23 g/mol152.233
Molecule Formula
C10H16O
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5662.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.07
Admet Ext Hepatotoxic
-6.36264
Admet Unknown Alog P98
0
Molecular Surface Area
175
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
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
7.31174
Fda Maximum Daily Dose (Fdamdd)
0.1140.788
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.60519
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.097
Admet Ext Hepatotoxic Applicability#Md
7.11122
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.199993
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992947
Quantitative Estimate Of Drug Likeness（Qed）
0.520