Showing NP-Card for 3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide (NP0338148)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 14:02:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 14:02:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338148 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338148 (3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide)
Mrv2104 05262316342D
31 33 0 0 0 0 999 V2000
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 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
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -2.2771 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
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 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
0.7145 -0.4125 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
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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 -1.2375 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
3.5724 -1.2375 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -0.8250 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
11 10 1 0 0 0 0
13 3 1 0 0 0 0
13 8 2 0 0 0 0
14 4 1 0 0 0 0
14 9 2 0 0 0 0
15 5 1 0 0 0 0
16 6 1 0 0 0 0
17 10 1 0 0 0 0
17 12 1 0 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 12 1 0 0 0 0
20 15 2 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 7 1 0 0 0 0
25 16 1 0 0 0 0
25 17 1 0 0 0 0
25 21 1 0 0 0 0
26 22 2 0 0 0 0
27 23 2 0 0 0 0
28 24 2 0 0 0 0
29 18 1 0 0 0 0
29 22 1 0 0 0 0
30 19 1 0 0 0 0
30 24 1 0 0 0 0
31 21 1 0 0 0 0
31 23 1 0 0 0 0
M END
3D SDF for NP0338148 (3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide)
Mrv2104 05262316342D
31 33 0 0 0 0 999 V2000
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 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
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -2.2771 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
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 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
0.7145 -0.4125 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
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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 -1.2375 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
3.5724 -1.2375 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -0.8250 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
11 10 1 0 0 0 0
13 3 1 0 0 0 0
13 8 2 0 0 0 0
14 4 1 0 0 0 0
14 9 2 0 0 0 0
15 5 1 0 0 0 0
16 6 1 0 0 0 0
17 10 1 0 0 0 0
17 12 1 0 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 12 1 0 0 0 0
20 15 2 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 7 1 0 0 0 0
25 16 1 0 0 0 0
25 17 1 0 0 0 0
25 21 1 0 0 0 0
26 22 2 0 0 0 0
27 23 2 0 0 0 0
28 24 2 0 0 0 0
29 18 1 0 0 0 0
29 22 1 0 0 0 0
30 19 1 0 0 0 0
30 24 1 0 0 0 0
31 21 1 0 0 0 0
31 23 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338148
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C(\C)C(=O)OC1CCC2CC3OC(=O)C(C)=C3C(OC(=O)C(\C)=C/C)C2(C)C1C
> <INCHI_IDENTIFIER>
InChI=1/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9-
> <INCHI_KEY>
GNUFDZISEWLEOG-QKPPEBSVNA-N
> <FORMULA>
C25H34O6
> <MOLECULAR_WEIGHT>
430.541
> <EXACT_MASS>
430.235538815
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
47.56977122983597
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate
> <JCHEM_LOGP>
5.724189433333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.336498982242356
> <JCHEM_PKA_STRONGEST_BASIC>
-6.391593324497701
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
117.76239999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338148 (3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide)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 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.609 -4.251 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 -3.850 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 -7.700 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 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.133 -2.786 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.038 -1.540 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 10.578 -1.540 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 8.133 -0.294 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 CONECT 1 8 CONECT 2 9 CONECT 3 13 CONECT 4 14 CONECT 5 15 CONECT 6 16 CONECT 7 25 CONECT 8 1 13 CONECT 9 2 14 CONECT 10 11 17 CONECT 11 10 18 CONECT 12 17 19 CONECT 13 3 8 22 CONECT 14 4 9 23 CONECT 15 5 20 24 CONECT 16 6 18 25 CONECT 17 10 12 25 CONECT 18 11 16 29 CONECT 19 12 20 30 CONECT 20 15 19 21 CONECT 21 20 25 31 CONECT 22 13 26 29 CONECT 23 14 27 31 CONECT 24 15 28 30 CONECT 25 7 16 17 21 CONECT 26 22 CONECT 27 23 CONECT 28 24 CONECT 29 18 22 CONECT 30 19 24 CONECT 31 21 23 MASTER 0 0 0 0 0 0 0 0 31 0 66 0 END SMILES for NP0338148 (3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide)C\C=C(\C)C(=O)OC1CCC2CC3OC(=O)C(C)=C3C(OC(=O)C(\C)=C/C)C2(C)C1C INCHI for NP0338148 (3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide)InChI=1/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9- 3D Structure for NP0338148 (3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H34O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 430.5410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 430.23554 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C(\C)C(=O)OC1CCC2CC3OC(=O)C(C)=C3C(OC(=O)C(\C)=C/C)C2(C)C1C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GNUFDZISEWLEOG-QKPPEBSVNA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
