NP-MRD: Showing NP-Card for 5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate (NP0291208)

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Record Information

Version

1.0

Created at

2022-09-09 22:12:49 UTC

Updated at

2022-09-09 22:12:49 UTC

NP-MRD ID

NP0291208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate

Description

5-Formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetate belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. It was first documented in 1993 (PMID: 36137062). Based on a literature review a significant number of articles have been published on 5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetate (PMID: 36137063) (PMID: 36137748) (PMID: 36137747) (PMID: 36137746) (PMID: 36137745) (PMID: 36137744).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200122D          

 32 35  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309102200122D          

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M  END
> <DATABASE_ID>
NP0291208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)(C)C(O)C(CC2(C)C11CC2=C(O1)C=C(CO)C(C=O)=C2O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(32-25)8-15(11-26)17(12-27)21(16)29/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3

> <INCHI_KEY>
UDNDJMKIAPVLNW-UHFFFAOYSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1526417632081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetate

> <JCHEM_LOGP>
3.412943536666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.706517641119493

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.382023537426825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.954317543039358

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
118.45729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.263   6.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.344   4.685   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.717   3.987   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.053   3.846   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.135   2.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.844   1.468   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.926  -0.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.836   1.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.298  -0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.380  -2.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.089  -3.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.716  -2.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.425  -3.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.635  -0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.393   0.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.872   0.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.173  -0.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.635  -0.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.204   0.688   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.742   0.607   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.440  -0.766   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.494   2.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.346   3.352   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.883   3.270   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.032   2.143   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.730   3.515   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.263  -1.609   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.589   0.072   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.192  -1.345   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.090   0.419   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.508   1.610   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.799   2.449   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25                                                            
CONECT   27   17   14                                                       
CONECT   28    9   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28    5   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
5-Formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₄O₇

Average Mass

446.5400 Da

Monoisotopic Mass

446.23045 Da

IUPAC Name

5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetate

Traditional Name

5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7'-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C(O)C(CC2(C)C11CC2=C(O1)C=C(CO)C(C=O)=C2O)OC(C)=O

InChI Identifier

InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(32-25)8-15(11-26)17(12-27)21(16)29/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3

InChI Key

UDNDJMKIAPVLNW-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Vinylogous acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.41	ChemAxon
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.46 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	4	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

162815235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Salisbury L, Baraitser L: Depressing time: Waiting, melancholia, and the psychoanalytic practice of care. 2020. [PubMed:36137063 ]
Heimer G, Neuser S, Ben-Zeev B, Ebrahimi-Fakhari D: TECPR2-Related Hereditary Sensory and Autonomic Neuropathy with Intellectual Disability. 1993. [PubMed:36137062 ]
Tibbe D, Ferle P, Krisp C, Nampoothiri S, Mirzaa G, Assaf M, Parikh S, Kutsche K, Kreienkamp HJ: Regulation of Liprin-alpha phase separation by CASK is disrupted by a mutation in its CaM kinase domain. Life Sci Alliance. 2022 Sep 22;5(10). pii: 5/10/e202201512. doi: 10.26508/lsa.202201512. Print 2022 Oct. [PubMed:36137748 ]
Sengupta R, Mihelc EM, Angel S, Lanman JK, Kuhn RJ, Stahelin RV: Contribution of the Golgi apparatus in morphogenesis of a virus-induced cytopathic vacuolar system. Life Sci Alliance. 2022 Sep 22;5(10). pii: 5/10/e202000887. doi: 10.26508/lsa.202000887. Print 2022 Oct. [PubMed:36137747 ]
Cui Y, Peng S, Czaplicki L, Yang T: Protecting minors from tobacco products: public interest litigation enables enforcement in China. Tob Control. 2022 Sep 22. pii: tc-2022-057615. doi: 10.1136/tc-2022-057615. [PubMed:36137746 ]
Kneihsl M, Hinteregger N, Nistl O, Deutschmann H, Horner S, Poltrum B, Fandler-Hofler S, Hatab I, Haidegger M, Pinter D, Pichler A, Willeit K, Knoflach M, Enzinger C, Gattringer T: Post-reperfusion hyperperfusion after endovascular stroke treatment: a prospective comparative study of TCD versus MRI. J Neurointerv Surg. 2022 Sep 22. pii: jnis-2022-019213. doi: 10.1136/jnis-2022-019213. [PubMed:36137745 ]
Yusuf H, Rasheed A, Kim H, Conrad MB, Hetts SW: Identifying racial disparities in hereditary hemorrhagic telangiectasia. J Neurointerv Surg. 2022 Sep 22. pii: jnis-2022-019162. doi: 10.1136/jnis-2022-019162. [PubMed:36137744 ]
Housley SB, Monteiro A, Khawar WI, Donnelly BM, Lian MX, Fritz AG, Waqas M, Cappuzzo JM, Snyder KV, Siddiqui AH, Levy EI, Davies JM: Volumetric resolution of chronic subdural hematomas treated with surgical evacuation versus middle meningeal artery embolization during immediate, early, and late follow up: propensity-score matched cohorts. J Neurointerv Surg. 2022 Sep 22. pii: jnis-2022-019427. doi: 10.1136/jnis-2022-019427. [PubMed:36137743 ]
Thornhill MH, Crum A, Campbell R, Stone T, Lee EC, Bradburn M, Fibisan V, Dayer M, Prendergast BD, Lockhart P, Baddour L, Nicoll J: Temporal association between invasive procedures and infective endocarditis. Heart. 2022 Sep 22. pii: heartjnl-2022-321519. doi: 10.1136/heartjnl-2022-321519. [PubMed:36137742 ]
Plantone D, Locci S, Bergantini L, Manco C, Cortese R, Meocci M, Cavallaro D, d'Alessandro M, Bargagli E, De Stefano N: Brain neuronal and glial damage during acute COVID-19 infection in absence of clinical neurological manifestations. J Neurol Neurosurg Psychiatry. 2022 Sep 22. pii: jnnp-2022-329933. doi: 10.1136/jnnp-2022-329933. [PubMed:36137741 ]
Fenu S, Tramacere I, De Giorgi F, Pareyson D: Reliable virtual clinical assessment in spino-bulbar muscular atrophy (SBMA). J Neurol Neurosurg Psychiatry. 2023 Feb;94(2):161. doi: 10.1136/jnnp-2022-329616. Epub 2022 Sep 22. [PubMed:36137740 ]
Mankgele M, Variava E, Moloantoa T, Otwombe K, Hlongwane K, Disenyane D, Bida M, Chikwati R, Snyman T, Martinson N, Mahlangu J: Underdiagnosis of iron deficiency anaemia in HIV-infected individuals: a pilot study using soluble transferrin receptors and intensive bone marrow iron stores to improve the diagnosis. J Clin Pathol. 2022 Sep 22:jclinpath-2022-208172. doi: 10.1136/jcp-2022-208172. [PubMed:36137739 ]
Pulford A, Thapa A, Thomson RM, Guilding A, Green MJ, Leyland A, Popham F, Katikireddi SV: Does persistent precarious employment affect health outcomes among working age adults? A systematic review and meta-analysis. J Epidemiol Community Health. 2022 Sep 22;76(11):909-17. doi: 10.1136/jech-2022-219292. [PubMed:36137738 ]
Farid D, Li P, Dasgupta K, Rahme E: Determinants of loss to follow-up in the Canadian Longitudinal Study on Aging: a retrospective cohort study. J Epidemiol Community Health. 2022 Dec;76(12):1011-1018. doi: 10.1136/jech-2022-219307. Epub 2022 Sep 22. [PubMed:36137737 ]
Stephens L, Hope L: Analysis on the quality and safety of care in relation to neonatal outcomes in alongside midwifery units is reassuring, identifying that specific maternal risk factors have highest predictive value in assessing risk. Evid Based Nurs. 2023 Jan;26(1):43-44. doi: 10.1136/ebnurs-2021-103477. Epub 2022 Sep 22. [PubMed:36137736 ]
LOTUS database [Link]

Showing NP-Card for 5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate (NP0291208)

MOL for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

3D MOL for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

3D SDF for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

3D-SDF for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

PDB for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

3D PDB for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

SMILES for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

INCHI for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

Structure for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)

3D Structure for NP0291208 (5-formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'h,3h-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate)