NP-MRD: Showing NP-Card for methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate (NP0324328)

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Record Information

Version

2.0

Created at

2022-09-12 04:20:41 UTC

Updated at

2022-09-12 04:20:41 UTC

NP-MRD ID

NP0324328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate

Description

Methyl (3aS,4S,5S,11S,11aS)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate is found in Tetragonotheca repanda. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on methyl (3aS,4S,5S,11S,11aS)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156) (PMID: 36127155) (PMID: 36127154).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206202D          

 34 35  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122206202D          

 34 35  0  0  1  0            999 V2000
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0324328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)CO[C@@H]1[C@@H](OC(=O)C(\C)=C/C)[C@@H]2[C@H](OC(=O)C2=C)[C@@H](O)C(=C)CC\C=C1\C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-8-14(3)13-32-21-18(26(30)31-7)12-10-11-16(5)20(27)22-19(17(6)25(29)33-22)23(21)34-24(28)15(4)9-2/h9,12,14,19-23,27H,5-6,8,10-11,13H2,1-4,7H3/b15-9-,18-12+/t14-,19-,20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
QLBOOQSQGJQNHU-OJXYIPCOSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.43858938268696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3aS,4S,5S,11S,11aS)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate

> <JCHEM_LOGP>
4.650894330666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581321636749955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4193299160855615

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
126.42609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3aS,4S,5S,11S,11aS)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3aH,4H,5H,8H,9H,11H,11aH-cyclodeca[b]furan-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.458   3.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.952   3.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.982   4.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.506   6.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   6.758   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.030   5.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.537   5.934   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.567   4.789   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.013   7.399   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.982   8.543   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.555   4.149   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.888   4.919   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.222   4.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.556   4.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.556   6.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.889   4.149   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.223   4.919   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.585   3.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.091   3.325   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.122   2.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.628   2.501   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.646   0.716   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.615  -0.429   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.676  -0.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.183  -0.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.109   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.879   0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.649  -1.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.849  -0.938   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.169  -2.444   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.558  -0.312   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.397   1.220   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.428   2.364   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.934   2.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   11   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   18   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl (3as,4S,5S,11S,11as)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,10H,11H,11ah-cyclodeca[b]furan-6-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₆O₈

Average Mass

476.5660 Da

Monoisotopic Mass

476.24102 Da

IUPAC Name

methyl (3aS,4S,5S,11S,11aS)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate

Traditional Name

methyl (3aS,4S,5S,11S,11aS)-11-hydroxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3aH,4H,5H,8H,9H,11H,11aH-cyclodeca[b]furan-6-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CO[C@@H]1[C@@H](OC(=O)C(\C)=C/C)[C@@H]2[C@H](OC(=O)C2=C)[C@@H](O)C(=C)CC\C=C1\C(=O)OC

InChI Identifier

InChI=1S/C26H36O8/c1-8-14(3)13-32-21-18(26(30)31-7)12-10-11-16(5)20(27)22-19(17(6)25(29)33-22)23(21)34-24(28)15(4)9-2/h9,12,14,19-23,27H,5-6,8,10-11,13H2,1-4,7H3/b15-9-,18-12+/t14-,19-,20-,21-,22-,23-/m0/s1

InChI Key

QLBOOQSQGJQNHU-OJXYIPCOSA-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
Tetragonotheca repanda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	4.65	ChemAxon
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.43 m³·mol⁻¹	ChemAxon
Polarizability	50.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163194427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
Lynch C, Harrison S, Emery JD, Clelland C, Dorman L, Collins C, Johansen ML, Lawrenson R, Surgey A, Weller D, Jarbol DE, Balasubramaniam K, Nicholson BD: Variation in suspected cancer referral pathways in primary care: comparative analysis across the International Benchmarking Cancer Partnership. Br J Gen Pract. 2022 Jun 22. pii: BJGP.2022.0110. doi: 10.3399/BJGP.2022.0110. [PubMed:36127155 ]
Barends H, Botman F, Walstock E, Dessel NC, van der Wouden JC, Olde Hartman T, Dekker J, van der Horst HE: Lost in fragmentation - care coordination when somatic symptoms persist: a qualitative study of patients' experiences. Br J Gen Pract. 2022 Oct 27;72(724):e790-e798. doi: 10.3399/BJGP.2021.0566. Print 2022 Nov. [PubMed:36127154 ]
Donaghy E, Huang H, Henderson D, Wang HH, Guthrie B, Thompson A, Mercer SW: Primary care transformation in Scotland: qualitative evaluation of the views of national senior stakeholders and cluster quality leads. Br J Gen Pract. 2022 Jul 20. pii: BJGP.2022.0186. doi: 10.3399/BJGP.2022.0186. [PubMed:36127153 ]
Rondas GA, Macri EM, Oei EH, Bierma-Zeinstra SM, Rijkels-Otters HB, Runhaar J: Association between hip pain and radiographic hip osteoarthritis in primary care: the CHECK cohort. Br J Gen Pract. 2022 Jul 26. pii: BJGP.2021.0547. doi: 10.3399/BJGP.2021.0547. [PubMed:36127152 ]
Oetker-Black SL, Stickley G, Fox JL: Psychometric Evaluation of the Addiction Self-Efficacy Scale. J Nurs Meas. 2022 Sep 1;30(3):508-517. doi: 10.1891/JNM-D-21-00004. [PubMed:36127151 ]
Hinkle JL: There Is No "Gold" Standard. J Nurs Meas. 2022 Sep 1;30(3):363. doi: 10.1891/JNM-2022-0063. [PubMed:36127150 ]
Yesilcinar I, Seven M, Sahin E, Calzone K: Test/Retest Reliability of a Turkish Version of the Genetics and Genomics in Nursing Practice Survey. J Nurs Meas. 2022 Sep 1;30(3):464-481. doi: 10.1891/JNM-D-21-00007. [PubMed:36127149 ]
Morales JA, Hamahuwa M, Moyo N, Mutanga JN, Schue JL, Maunga S, Thuma PE, Moss WJ, Sutcliffe CG: Factors associated with antiretroviral therapy use among pregnant women in rural and urban settings in Southern Province, Zambia: 2016-2019. Trop Med Int Health. 2022 Oct;27(10):902-912. doi: 10.1111/tmi.13816. Epub 2022 Sep 20. [PubMed:36127148 ]
Chen AY, Wang DS, Sawlani K: Teaching NeuroImage: Atypical Unilateral Cortical Ribboning in Anti-N-methyl-D-aspartate Receptor Encephalitis. Neurology. 2022 Sep 20. pii: WNL.0000000000201368. doi: 10.1212/WNL.0000000000201368. [PubMed:36127147 ]
Qiu T, Lei Q, He D: Recurrent Bacterial Meningitis Caused by Transethmoidal Encephalocele. Neurology. 2022 Sep 20. pii: WNL.0000000000201335. doi: 10.1212/WNL.0000000000201335. [PubMed:36127146 ]
Wu J, Li Q, Yi J: Teaching NeuroImage: Occipital Cortical Enhancement During Encephalopathy-like Episode in Neuronal Intranuclear Inclusion Disease. Neurology. 2022 Sep 20. pii: WNL.0000000000201306. doi: 10.1212/WNL.0000000000201306. [PubMed:36127145 ]
LOTUS database [Link]

Showing NP-Card for methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate (NP0324328)

MOL for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

3D MOL for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

3D SDF for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

3D-SDF for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

PDB for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

3D PDB for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

SMILES for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

INCHI for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

Structure for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)

3D Structure for NP0324328 (methyl (3as,4s,5s,11s,11as)-11-hydroxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}-5-[(2s)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate)