Showing NP-Card for desacetoxyvindoline (NP0339592)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 22:36:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 22:36:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339592 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | desacetoxyvindoline | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339592 (desacetoxyvindoline)
Mrv2104 05272301082D
29 33 0 0 0 0 999 V2000
0.1477 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 0.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 -1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 -1.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 -1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 -1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 -1.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 -1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 1.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
10 17 1 0 0 0 0
17 18 1 0 0 0 0
7 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
3 24 1 0 0 0 0
21 25 1 0 0 0 0
3 25 1 0 0 0 0
18 25 1 0 0 0 0
5 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
3D SDF for NP0339592 (desacetoxyvindoline)
Mrv2104 05272301082D
29 33 0 0 0 0 999 V2000
0.1477 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 0.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 -1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 -1.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 -1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 -1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 -1.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 -1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 1.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
10 17 1 0 0 0 0
17 18 1 0 0 0 0
7 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
3 24 1 0 0 0 0
21 25 1 0 0 0 0
3 25 1 0 0 0 0
18 25 1 0 0 0 0
5 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339592
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC12CC(O)(C3N(C)C4=CC(OC)=CC=C4C33CCN(CC=C1)C23)C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3
> <INCHI_KEY>
WNKDGPXNFMMOEJ-UHFFFAOYNA-N
> <FORMULA>
C23H30N2O4
> <MOLECULAR_WEIGHT>
398.503
> <EXACT_MASS>
398.220557454
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
43.56619466054381
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
> <JCHEM_LOGP>
2.360508191
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7596375727156
> <JCHEM_PKA_STRONGEST_BASIC>
8.81513799840542
> <JCHEM_POLAR_SURFACE_AREA>
62.24000000000001
> <JCHEM_REFRACTIVITY>
111.93909999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339592 (desacetoxyvindoline)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 0.276 0.401 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.714 0.951 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.910 -0.019 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.152 1.502 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.591 2.052 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 3.799 3.373 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 5.786 1.082 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 7.308 1.321 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 8.008 2.692 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.005 -0.052 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.493 -0.452 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.890 -1.940 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 11.377 -2.340 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.467 -1.253 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.799 -3.028 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.312 -2.628 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.915 -1.140 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.544 -0.439 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.512 -1.637 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.672 -2.928 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 3.863 -2.510 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 2.425 -3.061 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.229 -2.090 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.472 -0.570 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.106 -0.990 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.754 3.061 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 7.210 2.558 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 5.462 4.573 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 6.625 5.582 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 24 25 CONECT 4 3 5 CONECT 5 4 6 7 26 CONECT 6 5 CONECT 7 5 8 18 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 17 CONECT 11 10 12 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 16 CONECT 16 15 17 CONECT 17 16 10 18 CONECT 18 17 7 19 25 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 25 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 3 CONECT 25 21 3 18 CONECT 26 5 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 MASTER 0 0 0 0 0 0 0 0 29 0 66 0 END SMILES for NP0339592 (desacetoxyvindoline)CCC12CC(O)(C3N(C)C4=CC(OC)=CC=C4C33CCN(CC=C1)C23)C(=O)OC INCHI for NP0339592 (desacetoxyvindoline)InChI=1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3 3D Structure for NP0339592 (desacetoxyvindoline) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C23H30N2O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 398.5030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 398.22056 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC12CC(O)(C3N(C)C4=CC(OC)=CC=C4C33CCN(CC=C1)C23)C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WNKDGPXNFMMOEJ-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
