Showing NP-Card for 29-Methylisofucosterol (NP0337443)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 10:53:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 10:53:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0337443 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 29-Methylisofucosterol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0337443 (29-Methylisofucosterol)
Mrv2104 05262313252D
31 34 0 0 0 0 999 V2000
-2.9112 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
20 2 1 0 0 0 0
20 3 1 0 0 0 0
21 4 1 0 0 0 0
21 9 1 0 0 0 0
22 8 2 0 0 0 0
22 10 1 0 0 0 0
22 20 1 0 0 0 0
23 11 2 0 0 0 0
23 19 1 0 0 0 0
24 15 1 0 0 0 0
24 19 1 0 0 0 0
25 12 1 0 0 0 0
26 13 1 0 0 0 0
26 21 1 0 0 0 0
27 14 1 0 0 0 0
27 25 1 0 0 0 0
28 16 1 0 0 0 0
28 25 1 0 0 0 0
29 5 1 0 0 0 0
29 17 1 0 0 0 0
29 23 1 0 0 0 0
29 28 1 0 0 0 0
30 6 1 0 0 0 0
30 18 1 0 0 0 0
30 26 1 0 0 0 0
30 27 1 0 0 0 0
31 24 1 0 0 0 0
M END
3D SDF for NP0337443 (29-Methylisofucosterol)
Mrv2104 05262313252D
31 34 0 0 0 0 999 V2000
-2.9112 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
20 2 1 0 0 0 0
20 3 1 0 0 0 0
21 4 1 0 0 0 0
21 9 1 0 0 0 0
22 8 2 0 0 0 0
22 10 1 0 0 0 0
22 20 1 0 0 0 0
23 11 2 0 0 0 0
23 19 1 0 0 0 0
24 15 1 0 0 0 0
24 19 1 0 0 0 0
25 12 1 0 0 0 0
26 13 1 0 0 0 0
26 21 1 0 0 0 0
27 14 1 0 0 0 0
27 25 1 0 0 0 0
28 16 1 0 0 0 0
28 25 1 0 0 0 0
29 5 1 0 0 0 0
29 17 1 0 0 0 0
29 23 1 0 0 0 0
29 28 1 0 0 0 0
30 6 1 0 0 0 0
30 18 1 0 0 0 0
30 26 1 0 0 0 0
30 27 1 0 0 0 0
31 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337443
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC\C=C(\CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8-
> <INCHI_KEY>
LVMOSMRIAUDGQC-UYOCIXKTNA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.729
> <EXACT_MASS>
426.38616623
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
55.22488987856895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9a,11a-dimethyl-1-[(5Z)-5-(propan-2-yl)oct-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
> <JCHEM_LOGP>
7.883465975666668
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382
> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292629
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
135.21709999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-[(5Z)-5-isopropyloct-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
> <JCHEM_VEBER_RULE>
1
$$$$
PDB for NP0337443 (29-Methylisofucosterol)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 -5.434 6.035 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.653 1.172 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.124 2.177 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.558 4.447 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.487 2.489 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.791 3.240 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.489 4.820 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.964 5.030 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.452 2.809 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.493 4.025 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.541 -1.585 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.025 -1.314 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.495 0.325 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.770 -0.539 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.519 1.947 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.971 2.761 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.003 2.218 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.455 3.032 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.049 -0.678 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.599 2.388 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.978 3.020 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.018 3.815 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.533 -0.407 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.042 0.499 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.502 0.135 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.923 1.804 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.985 0.406 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.494 1.312 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.010 1.041 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.462 1.854 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 13.558 0.228 0.000 0.00 0.00 O+0 CONECT 1 7 CONECT 2 20 CONECT 3 20 CONECT 4 21 CONECT 5 29 CONECT 6 30 CONECT 7 1 8 CONECT 8 7 22 CONECT 9 10 21 CONECT 10 9 22 CONECT 11 12 23 CONECT 12 11 25 CONECT 13 14 26 CONECT 14 13 27 CONECT 15 17 24 CONECT 16 18 28 CONECT 17 15 29 CONECT 18 16 30 CONECT 19 23 24 CONECT 20 2 3 22 CONECT 21 4 9 26 CONECT 22 8 10 20 CONECT 23 11 19 29 CONECT 24 15 19 31 CONECT 25 12 27 28 CONECT 26 13 21 30 CONECT 27 14 25 30 CONECT 28 16 25 29 CONECT 29 5 17 23 28 CONECT 30 6 18 26 27 CONECT 31 24 MASTER 0 0 0 0 0 0 0 0 31 0 68 0 END SMILES for NP0337443 (29-Methylisofucosterol)CC\C=C(\CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C INCHI for NP0337443 (29-Methylisofucosterol)InChI=1/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8- 3D Structure for NP0337443 (29-Methylisofucosterol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H50O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 426.7290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 426.38617 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 9a,11a-dimethyl-1-[(5Z)-5-(propan-2-yl)oct-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-[(5Z)-5-isopropyloct-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC\C=C(\CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LVMOSMRIAUDGQC-UYOCIXKTNA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
