Showing NP-Card for alpha,gamma-Onoceradienedione (NP0337532)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 11:16:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 11:16:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0337532 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | alpha,gamma-Onoceradienedione | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0337532 (alpha,gamma-Onoceradienedione)
Mrv2104 05262313482D
32 35 0 0 0 0 999 V2000
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 1 2 0 0 0 0
19 9 1 0 0 0 0
20 2 1 0 0 0 0
20 10 2 0 0 0 0
21 11 1 0 0 0 0
21 19 1 0 0 0 0
22 12 1 0 0 0 0
22 20 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 5 1 0 0 0 0
28 6 1 0 0 0 0
28 24 1 0 0 0 0
28 26 1 0 0 0 0
29 7 1 0 0 0 0
29 17 1 0 0 0 0
29 21 1 0 0 0 0
29 23 1 0 0 0 0
30 8 1 0 0 0 0
30 18 1 0 0 0 0
30 22 1 0 0 0 0
30 24 1 0 0 0 0
31 25 2 0 0 0 0
32 26 2 0 0 0 0
M END
3D SDF for NP0337532 (alpha,gamma-Onoceradienedione)
Mrv2104 05262313482D
32 35 0 0 0 0 999 V2000
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 1 2 0 0 0 0
19 9 1 0 0 0 0
20 2 1 0 0 0 0
20 10 2 0 0 0 0
21 11 1 0 0 0 0
21 19 1 0 0 0 0
22 12 1 0 0 0 0
22 20 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 5 1 0 0 0 0
28 6 1 0 0 0 0
28 24 1 0 0 0 0
28 26 1 0 0 0 0
29 7 1 0 0 0 0
29 17 1 0 0 0 0
29 21 1 0 0 0 0
29 23 1 0 0 0 0
30 8 1 0 0 0 0
30 18 1 0 0 0 0
30 22 1 0 0 0 0
30 24 1 0 0 0 0
31 25 2 0 0 0 0
32 26 2 0 0 0 0
M END
> <DATABASE_ID>
NP0337532
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C
> <INCHI_IDENTIFIER>
InChI=1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3
> <INCHI_KEY>
AVJMTAKTBATOTJ-UHFFFAOYNA-N
> <FORMULA>
C30H46O2
> <MOLECULAR_WEIGHT>
438.696
> <EXACT_MASS>
438.349780721
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
52.28699521903798
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one
> <JCHEM_LOGP>
7.704508360333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.169962866743851
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
133.60969999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
> <JCHEM_VEBER_RULE>
1
$$$$
PDB for NP0337532 (alpha,gamma-Onoceradienedione)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.990 10.420 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.990 10.420 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.679 -1.950 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.658 -1.950 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.334 5.390 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.335 3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.667 9.240 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.334 8.470 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 9.240 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.667 9.240 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 CONECT 1 19 CONECT 2 20 CONECT 3 27 CONECT 4 27 CONECT 5 28 CONECT 6 28 CONECT 7 29 CONECT 8 30 CONECT 9 13 19 CONECT 10 14 20 CONECT 11 12 21 CONECT 12 11 22 CONECT 13 9 23 CONECT 14 10 24 CONECT 15 17 25 CONECT 16 18 26 CONECT 17 15 29 CONECT 18 16 30 CONECT 19 1 9 21 CONECT 20 2 10 22 CONECT 21 11 19 29 CONECT 22 12 20 30 CONECT 23 13 27 29 CONECT 24 14 28 30 CONECT 25 15 27 31 CONECT 26 16 28 32 CONECT 27 3 4 23 25 CONECT 28 5 6 24 26 CONECT 29 7 17 21 23 CONECT 30 8 18 22 24 CONECT 31 25 CONECT 32 26 MASTER 0 0 0 0 0 0 0 0 32 0 70 0 END SMILES for NP0337532 (alpha,gamma-Onoceradienedione)CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C INCHI for NP0337532 (alpha,gamma-Onoceradienedione)InChI=1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3 3D Structure for NP0337532 (alpha,gamma-Onoceradienedione) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H46O2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 438.6960 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 438.34978 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AVJMTAKTBATOTJ-UHFFFAOYNA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
