Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 5Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12508
- Core Entity Id
- 17072
- Source Entity Count
- 1
- Preferred Name
- Nopinone
- Name En
- Pubchem Id
- 157139
- Smiles Canonical
- CC1(C2CCC(=O)C1C2)C
- Molecular Formula
- C9H14O
- Molecular Weight
- 138.2100
- Inchikey
- XZFDKWMYCUEKSS-RNFRBKRXSA-N
- Inchi
- InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
- Isomeric Smiles
- CC1(C2CCC(=O)C1C2)C
- Cas Id
- 77982-63-9
- Ob Score
- 57.8600
- Mol Logp
- 2.0116
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5000
- Polar Surface Area
- 17.0700
- Molecular Volume
- 131.0200
- Alogp
- 1.6580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R)-()-Nopinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R)-()-Nopinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-()-Nopinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R)-(-)-Nopinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r)-nopinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r)-nopinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-beta-pinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-beta-pinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nopinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nopinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nopinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nopinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Olibanum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Nopinone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-(+)-Nopinone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-(+)-Nopinone, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-Nopinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-(-)-Nopinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R)-(-)-Nopinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R)-(-)-Nopinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R)-6,6-dimethylnorpinan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-6,6-dimethylnorpinan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Norpinanone, 6,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Norpinanone, 6,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
24903-95-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
24903-95-5
Role
alias
Source
HERB_v2
Preferred
No
Name
38651-65-9
Role
alias
Source
TCMBank
Preferred
No
Name
6,6-DIMETHYL-BICYCLO(3.1.1)HEPTAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-DIMETHYL-BICYCLO(3.1.1)HEPTAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
77982-63-9
Role
alias
Source
HERB_v2
Preferred
No
Name
77982-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AJ-31006
Role
alias
Source
TCMBank
Preferred
No
Name
AK116367
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010310
Role
alias
Source
TCMBank
Preferred
No
Name
BG01196965
Role
alias
Source
TCMBank
Preferred
No
Name
BG01497854
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, (1S,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, (1S,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R,5S)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3782017
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-29243
Role
alias
Source
TCMBank
Preferred
No
Name
J-500368
Role
alias
Source
TCMBank
Preferred
No
Name
KB-00407
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD08447116
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-835-982
Role
alias
Source
TCMBank
Preferred
No
Name
Nopinon
Role
alias
Source
HERB_v2
Preferred
No
Name
Nopinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nopinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nopinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Norinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Norinone
Role
alias
Source
TCMBank
Preferred
No
Name
Norinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10008216
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10008216
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2388827
Role
alias
Source
TCMBank
Preferred
No
Name
XZFDKWMYCUEKSS-BQBZGAKWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
XZFDKWMYCUEKSS-RNFRBKRXSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XZFDKWMYCUEKSS-RNFRBKRXSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1721658
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Pinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Pinone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-Dimethyl-bicyclo[3.1.1]heptan-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving 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.
(1R)-()-Nopinone(1R)-(-)-Nopinone(1r)-nopinone(?)-beta-pinone乳香RU XIANGOlibanum(+)-Nopinone(1R)-(+)-Nopinone(1R)-(+)-Nopinone, 98%(1R,5S)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one(1S)-(-)-Nopinone(1S,5R)-(-)-Nopinone(1S,5R)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-ONE(1S,5R)-6,6-dimethylnorpinan-2-one2-Norpinanone, 6,6-dimethyl-24903-95-538651-65-96,6-DIMETHYL-BICYCLO(3.1.1)HEPTAN-2-ONE77982-63-9AJ-31006AK116367AKOS016010310BG01196965BG01497854Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, (1S,5R)-Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R,5S)-CHEMBL3782017CJ-29243J-500368KB-00407MFCD08447116MolPort-027-835-982NopinonNorinoneSCHEMBL10008216SCHEMBL2388827XZFDKWMYCUEKSS-BQBZGAKWSA-NXZFDKWMYCUEKSS-RNFRBKRXSA-NZINC1721658beta-Pinone6,6-Dimethyl-bicyclo[3.1.1]heptan-2-one川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
77982-63-9
Herb
HBIN003176HBIN018245HBIN037282
Npass
NPC114784NPC171783
Tcmid
1569717394
Tcmsp
MOL001246
Sym Map
SMIT03695SMIT16895
Pub Chem
15713932735
Tcmbank
TCMBANKIN041630TCMBANKIN059522TCMBANKIN020214
Etcm Ingredient
(1R)-(-)-Nopinone6,6-Dimethyl-bicyclo[3.1.1]heptan-2-one
Itcmdb Generated
ITX-INGREDIENT-6B1A1824701BITX-INGREDIENT-FEEC08DC2D8FITX-INGREDIENT-B266A292E663ITX-INGREDIENT-D302D0C21F9D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.208
Jy
2.2386
Bic
0.87083
Cic
0.19999
Phi
1.04297
Sic
0.93979
Log D
1.658
Sc 0
10
Sc 1
11
Sc 2
18
Type
Other ingredients
Alog P
1.658
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.91511
In Ch I
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
Mol Wt
138.21
Pmi X
33.1336
Cas Id
77982-63-9
Energy
46.43
Sc 3 C
7
Sc 3 P
25
Smiles
CC1(C2CCC(=O)C1C2)C
Zagreb
58
37 Flag
37
Chi 3 C
1.40857
Chi 3 P
4.20366
Chi V 0
6.68426
Chi V 1
4.14844
Chi V 2
4.31156
C Count
9
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.71679
Mol Log P
2.0116
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.991
Chi 3 Ch
0
Dipole X
-0.12918
Dipole Y
0.05811
Dipole Z
-0.62332
Iac Mean
1.17528
In Ch Ikey
XZFDKWMYCUEKSS-RNFRBKRXSA-NXZFDKWMYCUEKSS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.8657.86020957.86020926
Suppress
0
Tcm Name
乳香
Admet Bbb
0.085
Chi V 3 C
1.24041
Chi V 3 P
3.59838
Es Sum D O
11.247
Es Sum T N
0
E Adj Equ
106.267
E Adj Mag
186.117
Hba Count
1
Hbd Count
0
Iac Total
28.2068
Jurs Rasa
0.82677
Jurs Rncg
0.5374
Jurs Rncs
26.4872
Jurs Rpcg
0.81961
Jurs Rpcs
1.38571
Jurs Rpsa
0.17322
Jurs Sasa
284.534
Jurs Tasa
235.247
Jurs Tpsa
49.2872
Num Atoms
10
Num Bonds
11
Num Rings
3
Shadow Xy
33.8836
Shadow Xz
31.707
Shadow Yz
27.0222
Shadow Nu
1.28269
Tcm Name2
RU XIANG
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2007_3d_all/15706.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0.6392
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
6.38463
Kappa 2 Am
1.63356
Kappa 3 Am
0.64473
Num Hdonors
0
Num Chains
3
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
0.52
Es Sum S Ch3
4.477
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-186.957
Jurs Dpsa 3
24.925
Jurs Fnsa 1
0.82853
Jurs Fnsa 2
-0.46151
Jurs Fnsa 3
-0.08489
Jurs Fpsa 1
0.17146
Jurs Fpsa 2
0.02846
Jurs Fpsa 3
0.00271
Jurs Pnsa 1
235.745
Jurs Pnsa 2
-131.315
Jurs Pnsa 3
-24.1523
Jurs Ppsa 1
48.7883
Jurs Ppsa 3
0.7727
Jurs Wnsa 1
67.0775
Jurs Wnsa 2
-37.3634
Jurs Wnsa 3
-6.87216
Jurs Wpsa 1
13.8819
Jurs Wpsa 3
0.21986
Num Pi Bonds
0
Tcm Name En
Olibanum
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
3.201
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.278
Es Sum Sss Nh
0
Es Sum Ssss C
0.356
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.658
Admet Ext Ppb
-3.30129
Drug Likeness
0.5
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
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
14
Num Ring Bonds
8
Organic Count
10
Rad Of Gyration
1.22175
Shadow Xyfrac
0.68593
Shadow Xzfrac
0.59779
Shadow Yzfrac
0.65349
Strain Energy
5.91
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
138.104
Molecular Sasa
292.847
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.96001
Shadow Ylength
6.2057
Shadow Zlength
6.66329
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C2CCC(=O)C1C2)CCC1([C@@H]2CCC(=O)[C@H]1C2)C
Molecular Savol
251.658
Molecule Weight
138.23
Num Atom Classes
9
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.14042
Admet Solubility
-2.608
Canonical Smiles
CC1(C2CCC(=O)C1C2)C
Herb Alias Names
77982-63-9(1S,5R)-6,6-dimethylnorpinan-2-one(1S,5R)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-ONENorinone(1S,5R)-(-)-Nopinone(1S)-(-)-Nopinone6,6-DIMETHYL-BICYCLO(3.1.1)HEPTAN-2-ONESCHEMBL10008216Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, (1S,5R)-XZFDKWMYCUEKSS-RNFRBKRXSA-N
Minimized Energy
40.52
Molecular Weight
138.100
Molecular Volume
131.02
Molecular Weight
138.21 g/mol
Num Macro Chains
0
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Num Rotatable Bonds
0
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
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.779
Admet Ext Hepatotoxic
-7.43105
Admet Unknown Alog P98
0
Molecular Surface Area
155.73
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
0.148
Admet Ext Ppb Applicability#Md
7.36421
Fda Maximum Daily Dose (Fdamdd)
0.419
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.50089
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
7.14388
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.227539
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.991963
Quantitative Estimate Of Drug Likeness（Qed）
0.500