Showing NP-Card for 13-Benzoyloxy-17-hydroxy-20-dexoyingenol (NP0332076)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2023-11-02 00:00:56 UTC | |||||||||||||||
| Updated at | 2024-04-19 09:27:02 UTC | |||||||||||||||
| NP-MRD ID | NP0332076 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 13-Benzoyloxy-17-hydroxy-20-dexoyingenol | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0332076 (13-Benzoyloxy-17-hydroxy-20-dexoyingenol)
Mrv2104 11022300002D
36 40 0 0 1 0 999 V2000
3.8237 -0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -1.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6051 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -1.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3863 -2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -1.0567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4493 -1.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6589 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -0.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1861 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6950 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 0.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1496 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3103 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1300 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -0.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0653 -1.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -0.4245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9952 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7621 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 6 1 0 0 0 0
8 9 1 1 0 0 0
10 8 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
17 16 1 0 0 0 0
10 17 1 0 0 0 0
17 2 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
23 30 2 0 0 0 0
31 21 1 0 0 0 0
31 3 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
21 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
33 36 1 6 0 0 0
M END
3D SDF for NP0332076 (13-Benzoyloxy-17-hydroxy-20-dexoyingenol)
Mrv2104 11022300002D
36 40 0 0 1 0 999 V2000
3.8237 -0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -1.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6051 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -1.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3863 -2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -1.0567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4493 -1.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6589 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -0.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1861 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6950 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 0.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1496 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3103 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1300 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -0.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0653 -1.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -0.4245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9952 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7621 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 6 1 0 0 0 0
8 9 1 1 0 0 0
10 8 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
17 16 1 0 0 0 0
10 17 1 0 0 0 0
17 2 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
23 30 2 0 0 0 0
31 21 1 0 0 0 0
31 3 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
21 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
33 36 1 6 0 0 0
M END
> <DATABASE_ID>
NP0332076
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12[C@]3([H])C=C(C)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)[C@@]2(C)CO)C3=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H32O7/c1-14-10-18-19-24(4,13-28)26(19,34-23(32)17-8-6-5-7-9-17)12-16(3)25(22(18)31)11-15(2)21(30)27(25,33)20(14)29/h5-11,16,18-21,28-30,33H,12-13H2,1-4H3/t16-,18+,19-,20-,21+,24+,25+,26+,27+/m1/s1
> <INCHI_KEY>
CGCHGRMLJZHJSG-VYJRMZRJSA-N
> <FORMULA>
C27H32O7
> <MOLECULAR_WEIGHT>
468.546
> <EXACT_MASS>
468.21480337
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
49.76603582975276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-11-(hydroxymethyl)-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate
> <JCHEM_LOGP>
1.70662184
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.74630193090487
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.144588332767897
> <JCHEM_PKA_STRONGEST_BASIC>
-2.792784883519597
> <JCHEM_POLAR_SURFACE_AREA>
124.29
> <JCHEM_REFRACTIVITY>
125.30000000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-11-(hydroxymethyl)-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332076 (13-Benzoyloxy-17-hydroxy-20-dexoyingenol)HEADER PROTEIN 02-NOV-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-NOV-23 0 HETATM 1 O UNK 0 7.138 -0.404 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.202 -1.628 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.365 -2.533 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 8.596 -3.458 0.000 0.00 0.00 H+0 HETATM 5 C UNK 0 6.710 -3.998 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.216 -4.475 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.970 -5.995 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.959 -3.559 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.588 -4.259 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 3.955 -1.973 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 2.705 -2.873 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.497 -1.481 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 1.230 -2.356 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.554 0.058 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.347 1.014 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.049 0.468 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.066 -0.774 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.947 0.643 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.031 1.880 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.487 1.054 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.697 0.055 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.613 1.293 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 8.997 2.705 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.913 3.944 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.297 5.355 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.212 6.594 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.743 6.421 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.358 5.009 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.443 3.770 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 7.467 2.878 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.607 -1.483 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 9.455 -2.768 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 9.984 -0.792 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.191 -1.748 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 12.623 -1.181 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 11.295 0.015 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 17 CONECT 3 2 4 5 31 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 12 17 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 10 2 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 31 33 CONECT 22 21 23 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 23 CONECT 31 21 3 32 33 CONECT 32 31 CONECT 33 31 21 34 36 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 MASTER 0 0 0 0 0 0 0 0 36 0 80 0 END SMILES for NP0332076 (13-Benzoyloxy-17-hydroxy-20-dexoyingenol)[H][C@]12[C@]3([H])C=C(C)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)[C@@]2(C)CO)C3=O INCHI for NP0332076 (13-Benzoyloxy-17-hydroxy-20-dexoyingenol)InChI=1S/C27H32O7/c1-14-10-18-19-24(4,13-28)26(19,34-23(32)17-8-6-5-7-9-17)12-16(3)25(22(18)31)11-15(2)21(30)27(25,33)20(14)29/h5-11,16,18-21,28-30,33H,12-13H2,1-4H3/t16-,18+,19-,20-,21+,24+,25+,26+,27+/m1/s1 3D Structure for NP0332076 (13-Benzoyloxy-17-hydroxy-20-dexoyingenol) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C27H32O7 | |||||||||||||||
| Average Mass | 468.5460 Da | |||||||||||||||
| Monoisotopic Mass | 468.21480 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12[C@]3([H])C=C(C)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)[C@@]2(C)CO)C3=O | |||||||||||||||
| InChI Identifier | InChI=1S/C27H32O7/c1-14-10-18-19-24(4,13-28)26(19,34-23(32)17-8-6-5-7-9-17)12-16(3)25(22(18)31)11-15(2)21(30)27(25,33)20(14)29/h5-11,16,18-21,28-30,33H,12-13H2,1-4H3/t16-,18+,19-,20-,21+,24+,25+,26+,27+/m1/s1 | |||||||||||||||
| InChI Key | CGCHGRMLJZHJSG-VYJRMZRJSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| 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 | |||||||||||||||
