Showing NP-Card for Cycloartan-29-ol (NP0337841)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 12:41:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 12:41:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0337841 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cycloartan-29-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0337841 (Cycloartan-29-ol)
Mrv2104 05262315132D
31 35 0 0 0 0 999 V2000
8.0438 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
12 11 1 0 0 0 0
14 8 1 0 0 0 0
15 8 1 0 0 0 0
16 13 1 0 0 0 0
18 17 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 9 1 0 0 0 0
22 3 1 0 0 0 0
22 10 1 0 0 0 0
23 13 1 0 0 0 0
23 22 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 4 1 0 0 0 0
26 14 1 0 0 0 0
26 20 1 0 0 0 0
26 24 1 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
27 23 1 0 0 0 0
28 6 1 0 0 0 0
28 16 1 0 0 0 0
28 25 1 0 0 0 0
28 27 1 0 0 0 0
29 15 1 0 0 0 0
29 19 1 0 0 0 0
29 24 1 0 0 0 0
30 18 1 0 0 0 0
30 19 1 0 0 0 0
30 25 1 0 0 0 0
30 29 1 0 0 0 0
31 20 1 0 0 0 0
M END
3D SDF for NP0337841 (Cycloartan-29-ol)
Mrv2104 05262315132D
31 35 0 0 0 0 999 V2000
8.0438 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
12 11 1 0 0 0 0
14 8 1 0 0 0 0
15 8 1 0 0 0 0
16 13 1 0 0 0 0
18 17 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 9 1 0 0 0 0
22 3 1 0 0 0 0
22 10 1 0 0 0 0
23 13 1 0 0 0 0
23 22 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 4 1 0 0 0 0
26 14 1 0 0 0 0
26 20 1 0 0 0 0
26 24 1 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
27 23 1 0 0 0 0
28 6 1 0 0 0 0
28 16 1 0 0 0 0
28 25 1 0 0 0 0
28 27 1 0 0 0 0
29 15 1 0 0 0 0
29 19 1 0 0 0 0
29 24 1 0 0 0 0
30 18 1 0 0 0 0
30 19 1 0 0 0 0
30 25 1 0 0 0 0
30 29 1 0 0 0 0
31 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337841
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO
> <INCHI_IDENTIFIER>
InChI=1/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3
> <INCHI_KEY>
KBRQGRJBDVDSBP-UHFFFAOYNA-N
> <FORMULA>
C30H52O
> <MOLECULAR_WEIGHT>
428.745
> <EXACT_MASS>
428.401816294
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
55.809637061861515
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol
> <JCHEM_LOGP>
7.903281771
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592337677126274
> <JCHEM_PKA_STRONGEST_BASIC>
-1.227511500024967
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
131.44239999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol
> <JCHEM_VEBER_RULE>
1
$$$$
PDB for NP0337841 (Cycloartan-29-ol)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 15.015 7.130 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.909 8.767 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.968 6.757 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.007 0.186 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.735 5.550 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.172 1.221 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.019 6.335 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.993 4.257 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.544 6.125 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.074 5.119 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.985 0.725 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.501 0.996 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.031 2.635 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.516 2.809 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.523 4.528 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.756 1.771 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.071 5.342 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.555 5.071 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.039 4.799 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.855 0.858 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.490 7.340 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.548 5.330 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.603 4.114 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.993 1.903 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.025 2.445 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.523 1.632 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.064 4.164 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.541 2.716 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.516 3.351 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.032 3.622 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.851 -0.682 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 21 CONECT 3 22 CONECT 4 26 CONECT 5 27 CONECT 6 28 CONECT 7 9 10 CONECT 8 14 15 CONECT 9 7 21 CONECT 10 7 22 CONECT 11 12 24 CONECT 12 11 25 CONECT 13 16 23 CONECT 14 8 26 CONECT 15 8 29 CONECT 16 13 28 CONECT 17 18 27 CONECT 18 17 30 CONECT 19 29 30 CONECT 20 26 31 CONECT 21 1 2 9 CONECT 22 3 10 23 CONECT 23 13 22 27 CONECT 24 11 26 29 CONECT 25 12 28 30 CONECT 26 4 14 20 24 CONECT 27 5 17 23 28 CONECT 28 6 16 25 27 CONECT 29 15 19 24 30 CONECT 30 18 19 25 29 CONECT 31 20 MASTER 0 0 0 0 0 0 0 0 31 0 70 0 END INCHI for NP0337841 (Cycloartan-29-ol)InChI=1/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3 3D Structure for NP0337841 (Cycloartan-29-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H52O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 428.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 428.40182 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KBRQGRJBDVDSBP-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
