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Herb: 9Ingredient: 1Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28606
- Core Entity Id
- 34981
- Source Entity Count
- 1
- Preferred Name
- Oplopanone
- Name En
- Pubchem Id
- 10466745
- Smiles Canonical
- CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3710
- Inchikey
- WLXJHVQYKOJBBN-NJVJYBDUSA-N
- Inchi
- InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O
- Cas Id
- 1911-78-0
- Ob Score
- 15.2370
- Mol Logp
- 3.0348
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8030
- Polar Surface Area
- 37.2900
- Molecular Volume
- 223.9700
- Alogp
- 2.6050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-oplopanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oplopanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oplopanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oplopanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oplopanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reneilmia cincinnata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Oplopanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Oplopanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-((1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
10I+--Hydroxyoplopan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10I+--Hydroxyoplopan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10alpha-Hydroxyoplopan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10alpha-Hydroxyoplopan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1911-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1911-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80172633
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80172633
Role
alias
Source
HERB_v2
Preferred
No
Name
Oplopanon
Role
alias
Source
HERB_v2
Preferred
No
Name
Oplopanon
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)- Oplopanone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-oplopanoneReneilmia cincinnata1-((1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE10I+--Hydroxyoplopan-4-one10alpha-Hydroxyoplopan-4-one1911-78-0DTXSID80172633Oplopanon(-)- Oplopanone
Cross References
Trusted external identifiers retained for this final record.
Cas
1911-78-0
Herb
HBIN038218HBIN038219
Npass
NPC74304
Tcmid
1614432454
Tcmsp
MOL000694MOL001080
Sym Map
SMIT03239SMIT03558
Pub Chem
1046674553985790656885
Tcmbank
TCMBANKIN038350TCMBANKIN059210
Etcm Ingredient
(-)-oplopanone
Itcmdb Generated
ITX-INGREDIENT-413DBD3C78CCITX-INGREDIENT-59FA4BEAA698
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.29276
Jx
2.25774
Jy
2.2932
Bic
0.77514
Cic
0.79469
Phi
3.36932
Sic
0.80557
Log D
2.605
Sc 0
17
Sc 1
18
Sc 2
28
Type
Other ingredients
Alog P
2.605
Chi 0
12.7925
Chi 1
7.84304
Chi 2
8.10419
In Ch I
InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
Mol Wt
238.371
Pmi X
126.717
Cas Id
1911-78-0
Energy
49.74
Sc 3 C
10
Sc 3 P
37
Smiles
CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O
Zagreb
92
37 Flag
37
Chi 3 C
2.21827
Chi 3 P
6.10278
Chi V 0
11.5706
Chi V 1
7.07141
Chi V 2
6.78205
C Count
15
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.29072
Mol Log P
3.034800000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.22
Chi 3 Ch
0
Dipole X
2.02773
Dipole Y
-2.12239
Dipole Z
-0.98257
Iac Mean
1.17475
In Ch Ikey
WLXJHVQYKOJBBN-NJVJYBDUSA-N
Is Chiral
0
Ob Score
15.2370186815.23701868;19.04583423
Suppress
0
Admet Bbb
0.048
Chi V 3 C
1.5167
Chi V 3 P
5.37337
Es Sum D O
11.798
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
1
Hbd Count
0
Iac Total
50.5146
Jurs Rasa
0.81954
Jurs Rncg
0.34586
Jurs Rncs
14.4525
Jurs Rpcg
0.60717
Jurs Rpcs
1.31983
Jurs Rpsa
0.18045
Jurs Sasa
403.75
Jurs Tasa
330.891
Jurs Tpsa
72.8594
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
62.3112
Shadow Xz
42.0707
Shadow Yz
38.5773
Shadow Nu
1.80462
Tcm Name2
Reneilmia cincinnata
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/16154.mol2
Reference
2383, 2959, 4181
Chi V 3 Ch
0
Dipole Mag
3.09542
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
10.532
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0709
Kappa 2 Am
4.38213
Kappa 3 Am
2.16409
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
0.334
Es Sum S Ch3
8.228
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-391.191
Jurs Dpsa 3
38.622
Jurs Fnsa 1
0.98444
Jurs Fnsa 2
-1.10969
Jurs Fnsa 3
-0.09474
Jurs Fpsa 1
0.01555
Jurs Fpsa 2
0.00339
Jurs Fpsa 3
0.00092
Jurs Pnsa 1
397.471
Jurs Pnsa 2
-448.036
Jurs Pnsa 3
-38.2481
Jurs Ppsa 1
6.27968
Jurs Ppsa 3
0.3739
Jurs Wnsa 1
160.479
Jurs Wnsa 2
-180.895
Jurs Wnsa 3
-15.4427
Jurs Wpsa 1
2.53542
Jurs Wpsa 3
0.15096
Num Pi Bonds
0
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.006
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.224
Es Sum Sss Nh
0
Es Sum Ssss C
-0.542
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.606
Admet Ext Ppb
-0.870312
Drug Likeness
0.803
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
4
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
2
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
1.85308
Shadow Xyfrac
0.6282
Shadow Xzfrac
0.70225
Shadow Yzfrac
0.70186
Strain Energy
9.16
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
238.193
Molecular Sasa
427.368
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3977
Shadow Ylength
9.53955
Shadow Zlength
5.76166
Admet Bbb Level
1
Isomeric Smiles
CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O
Molecular Savol
363.072
Molecule Weight
238.41
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.28706
Admet Solubility
-3.208
Canonical Smiles
CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O
Herb Alias Names
1911-78-0Oplopanon(-)-Oplopanone1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanoneDTXSID801726331-((1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone10alpha-Hydroxyoplopan-4-one10I+--Hydroxyoplopan-4-one
Minimized Energy
40.58
Molecular Weight
234.230
Molecular Volume
223.97
Molecular Weight
238.366
Num Macro Chains
0
Molecular Formula
C17H30
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.292
Admet Ext Hepatotoxic
-3.85801
Admet Unknown Alog P98
0
Molecular Surface Area
271.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
8.17487
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.86184
Admet Ext Ppb Applicability#Mdpvalue
0.99996
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
9.53798
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.443386
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.217516
Quantitative Estimate Of Drug Likeness（Qed）
0.569