Showing NP-Card for 4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol (NP0339707)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:09:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:09:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339707 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339707 (4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol)
Mrv2104 05272301412D
32 35 0 0 0 0 999 V2000
-0.7071 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 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
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
11 28 1 0 0 0 0
8 28 1 0 0 0 0
12 25 1 0 0 0 0
15 23 1 0 0 0 0
3 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
M END
3D SDF for NP0339707 (4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol)
Mrv2104 05272301412D
32 35 0 0 0 0 999 V2000
-0.7071 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 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
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
11 28 1 0 0 0 0
8 28 1 0 0 0 0
12 25 1 0 0 0 0
15 23 1 0 0 0 0
3 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339707
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC=C(CCC(C)C1CCC2C3=CCC4C(CO)C(O)CCC4(C)C3CCC12C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3
> <INCHI_KEY>
NUAGPLGAOGOSCQ-UHFFFAOYNA-N
> <FORMULA>
C30H50O2
> <MOLECULAR_WEIGHT>
442.728
> <EXACT_MASS>
442.38108085
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
55.13879858008609
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-(hydroxymethyl)-9a,11a-dimethyl-1-[5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
> <JCHEM_LOGP>
6.4087482473333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.593826992516943
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75125554684179
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325873579931205
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
136.9176
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-1-(5-isopropylhept-5-en-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339707 (4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol)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 -1.320 -5.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.206 -5.231 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.786 -6.657 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.312 -6.868 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.257 -5.652 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.363 -7.289 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.377 -0.716 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.384 0.461 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.595 -6.083 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.159 -7.873 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.421 -9.300 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.685 -7.663 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 30 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 28 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 28 CONECT 12 11 13 25 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 23 CONECT 16 15 17 19 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 24 25 15 CONECT 24 23 CONECT 25 23 26 12 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 11 8 CONECT 29 28 CONECT 30 3 31 32 CONECT 31 30 CONECT 32 30 MASTER 0 0 0 0 0 0 0 0 32 0 70 0 END SMILES for NP0339707 (4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol)CC=C(CCC(C)C1CCC2C3=CCC4C(CO)C(O)CCC4(C)C3CCC12C)C(C)C INCHI for NP0339707 (4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol)InChI=1/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3 3D Structure for NP0339707 (4α-hydroxymethyl-stigmasta-7,24(241)-dien-3β-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H50O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 442.7280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 442.38108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-(hydroxymethyl)-9a,11a-dimethyl-1-[5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-(hydroxymethyl)-1-(5-isopropylhept-5-en-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC=C(CCC(C)C1CCC2C3=CCC4C(CO)C(O)CCC4(C)C3CCC12C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NUAGPLGAOGOSCQ-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
