Showing NP-Card for Triptregeline A (NP0086116)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086116 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Triptregeline A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Triptregeline A is found in Tripterygium regelii. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0086116 (Triptregeline A)
Mrv1652304292208292D
48 52 0 0 1 0 999 V2000
0.1106 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 0.6634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5568 1.4290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7171 1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 1.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 1.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0610 2.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 3.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 4.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 5.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 5.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 4.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 3.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 3.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 0.7055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5657 1.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 1.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 1.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -0.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9585 -0.7318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2126 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 0.1004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0363 -0.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 -1.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 0.7789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4852 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3479 3.1658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8747 3.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 0.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 0.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1589 0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 -0.6302 0.0000 O 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
4 2 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
13 18 1 0 0 0 0
12 19 2 0 0 0 0
10 20 1 0 0 0 0
20 21 1 1 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 2 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 6 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
31 36 1 0 0 0 0
20 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 44 1 0 0 0 0
38 45 2 0 0 0 0
26 46 1 0 0 0 0
4 46 1 0 0 0 0
46 47 1 6 0 0 0
26 48 1 6 0 0 0
2 48 1 0 0 0 0
M END
3D SDF for NP0086116 (Triptregeline A)
Mrv1652304292208292D
48 52 0 0 1 0 999 V2000
0.1106 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 0.6634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5568 1.4290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7171 1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 1.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 1.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0610 2.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 3.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 4.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 5.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 5.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 4.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 3.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 3.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 0.7055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5657 1.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 1.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 1.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -0.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9585 -0.7318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2126 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 0.1004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0363 -0.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 -1.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 0.7789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4852 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3479 3.1658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8747 3.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 0.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 0.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1589 0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 -0.6302 0.0000 O 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
4 2 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
13 18 1 0 0 0 0
12 19 2 0 0 0 0
10 20 1 0 0 0 0
20 21 1 1 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 2 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 6 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
31 36 1 0 0 0 0
20 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 44 1 0 0 0 0
38 45 2 0 0 0 0
26 46 1 0 0 0 0
4 46 1 0 0 0 0
46 47 1 6 0 0 0
26 48 1 6 0 0 0
2 48 1 0 0 0 0
M END
> <DATABASE_ID>
NP0086116
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC[C@@]12[C@@H](OC(=O)C3=CN=CC=C3)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@@H]1O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H39NO13/c1-18(36)43-17-33-27(46-30(41)22-13-10-14-35-16-22)23(44-19(2)37)15-32(6,42)34(33)26(39)24(31(4,5)48-34)25(45-20(3)38)28(33)47-29(40)21-11-8-7-9-12-21/h7-14,16,23-28,39,42H,15,17H2,1-6H3/t23-,24+,25-,26-,27-,28+,32-,33-,34-/m0/s1
> <INCHI_KEY>
CQRPTVSZHIBJIV-SGCVSCTISA-N
> <FORMULA>
C34H39NO13
> <MOLECULAR_WEIGHT>
669.68
> <EXACT_MASS>
669.24214032
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
65.1792841425075
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate
> <ALOGPS_LOGP>
2.15
> <JCHEM_LOGP>
1.1594727629999992
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.98545675224534
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.268562084944843
> <JCHEM_PKA_STRONGEST_BASIC>
3.2398291278578584
> <JCHEM_POLAR_SURFACE_AREA>
194.07999999999998
> <JCHEM_REFRACTIVITY>
161.3817
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086116 (Triptregeline A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 0.206 0.041 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.788 -0.337 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.742 -1.607 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.147 1.238 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.906 2.668 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 1.339 3.304 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.293 3.653 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.160 4.985 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.657 2.864 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 4.501 2.741 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 3.847 4.341 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 3.733 5.995 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.229 6.749 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.445 8.075 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.201 9.417 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.741 9.433 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.525 8.107 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.769 6.766 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.373 6.846 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 5.277 1.317 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.656 2.518 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 8.482 2.809 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.812 1.671 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.113 0.311 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 11.374 2.487 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 4.508 -0.140 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.522 -1.366 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.130 -2.110 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 5.703 -3.015 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 7.074 -1.222 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.714 0.187 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 9.401 -0.864 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 10.519 -2.137 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.144 -2.305 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 10.499 -3.726 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 6.829 1.454 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 8.372 1.818 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 9.896 2.726 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.664 4.380 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 11.199 4.514 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 11.849 5.909 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 10.966 7.171 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.432 7.037 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.781 5.641 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 11.103 1.396 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 3.378 0.607 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 4.030 1.843 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 3.187 -1.176 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 48 CONECT 3 2 CONECT 4 2 5 46 CONECT 5 4 6 10 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 CONECT 10 5 11 20 CONECT 11 10 12 CONECT 12 11 13 19 CONECT 13 12 14 18 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 13 CONECT 19 12 CONECT 20 10 21 26 36 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 20 27 46 48 CONECT 27 26 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 31 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 31 20 37 CONECT 37 36 38 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 39 CONECT 45 38 CONECT 46 26 4 47 CONECT 47 46 CONECT 48 26 2 MASTER 0 0 0 0 0 0 0 0 48 0 104 0 END SMILES for NP0086116 (Triptregeline A)CC(=O)OC[C@@]12[C@@H](OC(=O)C3=CN=CC=C3)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@@H]1O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O INCHI for NP0086116 (Triptregeline A)InChI=1S/C34H39NO13/c1-18(36)43-17-33-27(46-30(41)22-13-10-14-35-16-22)23(44-19(2)37)15-32(6,42)34(33)26(39)24(31(4,5)48-34)25(45-20(3)38)28(33)47-29(40)21-11-8-7-9-12-21/h7-14,16,23-28,39,42H,15,17H2,1-6H3/t23-,24+,25-,26-,27-,28+,32-,33-,34-/m0/s1 3D Structure for NP0086116 (Triptregeline A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C34H39NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 669.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 669.24214 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@@]12[C@@H](OC(=O)C3=CN=CC=C3)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@@H]1O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H39NO13/c1-18(36)43-17-33-27(46-30(41)22-13-10-14-35-16-22)23(44-19(2)37)15-32(6,42)34(33)26(39)24(31(4,5)48-34)25(45-20(3)38)28(33)47-29(40)21-11-8-7-9-12-21/h7-14,16,23-28,39,42H,15,17H2,1-6H3/t23-,24+,25-,26-,27-,28+,32-,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CQRPTVSZHIBJIV-SGCVSCTISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00056254 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163183979 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||