NP-MRD: Showing NP-Card for (2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one (NP0162113)

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Record Information

Version

1.0

Created at

2022-09-02 20:26:58 UTC

Updated at

2022-09-02 20:26:58 UTC

NP-MRD ID

NP0162113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one

Description

(2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosa-1(20),11-dien-8-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one is found in Holothuria poli. It was first documented in 2022 (PMID: 36055769). Based on a literature review a significant number of articles have been published on (2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosa-1(20),11-dien-8-one (PMID: 36055768) (PMID: 36055767) (PMID: 36055766) (PMID: 36055765) (PMID: 36055763) (PMID: 36055764).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222262D          

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M  END


  Mrv1652309022222262D          

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    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9828   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5013   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.0883    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
  6 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@H](O1)[C@@]1(C)OC(=O)[C@]23CC=C4C(=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@]13O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)13-12-22(34-24)28(7)30(33)17-16-27(6)19-8-9-20-25(3,4)21(31)11-14-26(20,5)18(19)10-15-29(27,30)23(32)35-28/h8,10,20-22,31,33H,9,11-17H2,1-7H3/t20-,21-,22+,26+,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
JFAWPWREDBAIMY-BBDIDADBSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7330919938732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1(20),11-dien-8-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
3.9815335496666675

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.61879411823209

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961922071512653

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7783767257499111

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
135.703

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1(20),11-dien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.042   2.611   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.991   1.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.221   0.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.981   2.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.437   2.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.302   0.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.339  -1.549   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.808  -3.244   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.389  -2.052   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.936  -2.230   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.198   0.165   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8    9   33                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29   33                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   15   19   28                                             
CONECT   28   27                                                            
CONECT   29   16   12   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   12   34                                             
CONECT   34   33                                                            
CONECT   35    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1(20),11-dien-8-one

Traditional Name

(2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1(20),11-dien-8-one

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@H](O1)[C@@]1(C)OC(=O)[C@]23CC=C4C(=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@]13O

InChI Identifier

InChI=1S/C30H44O5/c1-24(2)13-12-22(34-24)28(7)30(33)17-16-27(6)19-8-9-20-25(3,4)21(31)11-14-26(20,5)18(19)10-15-29(27,30)23(32)35-28/h8,10,20-22,31,33H,9,11-17H2,1-7H3/t20-,21-,22+,26+,27-,28+,29+,30-/m0/s1

InChI Key

JFAWPWREDBAIMY-BBDIDADBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Holothuria polii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
3-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
3-beta-hydroxysteroid
Steroid
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.12	ALOGPS
logP	3.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.7 m³·mol⁻¹	ChemAxon
Polarizability	55.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

163007659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pays E, Radwanska M, Magez S: The Pathogenesis of African Trypanosomiasis. Annu Rev Pathol. 2022 Sep 2. doi: 10.1146/annurev-pathmechdis-031621-025153. [PubMed:36055769 ]
Khan K, Van Aken O: The colonisation of land was a likely driving force for the evolution of mitochondrial retrograde signalling in plants. J Exp Bot. 2022 Sep 3. pii: 6687801. doi: 10.1093/jxb/erac351. [PubMed:36055768 ]
Authors unspecified: Erratum. Br J Dermatol. 2022 Sep;187(3):451. doi: 10.1111/bjd.21748. [PubMed:36055767 ]
Authors unspecified: BAD and BPG guidelines for narrowband ultraviolet B phototherapy 2022. Br J Dermatol. 2022 Sep;187(3):vi. doi: 10.1111/bjd.21734. [PubMed:36055766 ]
Sprecher E: What do rare and common have in common? Br J Dermatol. 2022 Sep;187(3):279-280. doi: 10.1111/bjd.21632. [PubMed:36055765 ]
Dias BGC, Santos FAP, Meschiatti M, Brixner BM, Almeida AA, Queiroz O, Cappellozza BI: Effects of feeding different probiotic types on metabolic, performance, and carcass responses of Bos indicus feedlot cattle offered a high-concentrate diet. J Anim Sci. 2022 Oct 1;100(10). pii: 6687795. doi: 10.1093/jas/skac289. [PubMed:36055763 ]
Authors unspecified: Revolutionizing Atopic Dermatitis, 9-11 April 2022. Br J Dermatol. 2022 Sep;187(3):e80-e155. doi: 10.1111/bjd.21666. [PubMed:36055764 ]
Wang B, Lv R, Zhang Z, Yang C, Xun H, Liu B, Gong L: Homoeologous exchange enables rapid evolution of tolerance to salinity and hyper-osmotic stresses in a synthetic allotetraploid wheat. J Exp Bot. 2022 Dec 8;73(22):7488-7502. doi: 10.1093/jxb/erac355. [PubMed:36055762 ]
Horwitz JK, Kaldas FM: CAQ Corner: Technical considerations in liver transplantation (101 for hepatologists). Liver Transpl. 2023 Feb 1;29(2):217-225. doi: 10.1002/lt.26556. Epub 2023 Jan 17. [PubMed:36055761 ]
Wang P, Mou P, Hu L, Hu S: Effects of nutrient heterogeneity on root foraging and plant growth at the individual and community level. J Exp Bot. 2022 Dec 8;73(22):7503-7515. doi: 10.1093/jxb/erac358. [PubMed:36055760 ]
LOTUS database [Link]

Showing NP-Card for (2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one (NP0162113)

MOL for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D MOL for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D SDF for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D-SDF for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

PDB for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D PDB for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

SMILES for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

INCHI for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

Structure for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D Structure for NP0162113 ((2s,5r,6r,9r,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)