NP-MRD: Showing NP-Card for (6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one (NP0165949)

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Record Information

Version

1.0

Created at

2022-09-03 01:13:16 UTC

Updated at

2022-09-03 01:13:17 UTC

NP-MRD ID

NP0165949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one

Description

Erinacine G belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one is found in Hericium erinaceus. It was first documented in 2014 (PMID: 25065736). Based on a literature review a significant number of articles have been published on Erinacine G (PMID: 32485283) (PMID: 26615754) (PMID: 36057450) (PMID: 36057449) (PMID: 36057448) (PMID: 36057447).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203132D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032203132D          

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M  END
> <DATABASE_ID>
NP0165949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)CC[C@]1(C)CC[C@@]2(C)[C@H]3OC4OCC5(O)C(O)C(=CC[C@@H]2C1=O)[C@H]3C4(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O8/c1-12(2)15(26)7-8-22(3)9-10-23(4)14(18(22)28)6-5-13-16-19(23)33-21-25(16,31)20(29)24(30,11-32-21)17(13)27/h5,12,14,16-17,19-21,27,29-31H,6-11H2,1-4H3/t14-,16-,17?,19+,20?,21?,22-,23-,24?,25?/m1/s1

> <INCHI_KEY>
HVLLJUVTXKLMKW-PWEREOCZSA-N

> <FORMULA>
C25H36O8

> <MOLECULAR_WEIGHT>
464.555

> <EXACT_MASS>
464.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.31346791594425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,7R,10S,12S,16R)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0^{4,17}.0^{6,16}.0^{7,12}]nonadec-14-en-11-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.1828348919999991

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275152681638806

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.511549374002493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5502912670229367

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
117.20199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,10S,12S,16R)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0^{4,17}.0^{6,16}.0^{7,12}]nonadec-14-en-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      18.274   1.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.061   0.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.277  -0.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.633   1.528   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.417   3.053   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.420   0.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.992   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.779   0.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.924  -0.824   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.055   1.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.516   1.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.701   0.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.117   1.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.425  -1.049   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.790  -2.482   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.259  -2.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.889  -2.034   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.213  -2.472   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.905  -3.980   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.839  -1.408   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.641  -2.376   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.090   0.151   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.934   1.612   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.575   1.648   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.196   2.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.149   0.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.081  -0.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.854   0.247   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.110   1.138   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.691  -0.702   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.713   0.487   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.964  -1.101   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.688  -2.460   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   32                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   26                                             
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   12   27                                                  
CONECT   27   26   17   28                                                  
CONECT   28   27   24   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30                                                            
CONECT   32   14    8   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₈

Average Mass

464.5550 Da

Monoisotopic Mass

464.24102 Da

IUPAC Name

(6S,7R,10S,12S,16R)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0^{4,17}.0^{6,16}.0^{7,12}]nonadec-14-en-11-one

Traditional Name

(6S,7R,10S,12S,16R)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0^{4,17}.0^{6,16}.0^{7,12}]nonadec-14-en-11-one

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)CC[C@]1(C)CC[C@@]2(C)[C@H]3OC4OCC5(O)C(O)C(=CC[C@@H]2C1=O)[C@H]3C4(O)C5O

InChI Identifier

InChI=1S/C25H36O8/c1-12(2)15(26)7-8-22(3)9-10-23(4)14(18(22)28)6-5-13-16-19(23)33-21-25(16,31)20(29)24(30,11-32-21)17(13)27/h5,12,14,16-17,19-21,27,29-31H,6-11H2,1-4H3/t14-,16-,17?,19+,20?,21?,22-,23-,24?,25?/m1/s1

InChI Key

HVLLJUVTXKLMKW-PWEREOCZSA-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
Hericium erinaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Monosaccharide
Oxane
Pyran
Cyclic alcohol
Furan
Tertiary alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Polyol
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
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	1.63	ALOGPS
logP	1.18	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.2 m³·mol⁻¹	ChemAxon
Polarizability	49.31 Å³	ChemAxon
Number of Rings	5	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

8727483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10552092

PDB ID

Not Available

ChEBI ID

175660

Good Scents ID

Not Available

References

General References

Nakada M: Enantioselective total syntheses of cyathane diterpenoids. Chem Rec. 2014 Aug;14(4):641-62. doi: 10.1002/tcr.201402019. Epub 2014 Jul 28. [PubMed:25065736 ]
Bailly C, Gao JM: Erinacine A and related cyathane diterpenoids: Molecular diversity and mechanisms underlying their neuroprotection and anticancer activities. Pharmacol Res. 2020 Sep;159:104953. doi: 10.1016/j.phrs.2020.104953. Epub 2020 May 30. [PubMed:32485283 ]
Wolters N, Schembecker G, Merz J: Erinacine C: A novel approach to produce the secondary metabolite by submerged cultivation of Hericium erinaceus. Fungal Biol. 2015 Dec;119(12):1334-1344. doi: 10.1016/j.funbio.2015.10.005. Epub 2015 Oct 19. [PubMed:26615754 ]
Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
Wolters N, Schabronath C, Schembecker G, Merz J: Efficient conversion of pretreated brewer's spent grain and wheat bran by submerged cultivation of Hericium erinaceus. Bioresour Technol. 2016 Dec;222:123-129. doi: 10.1016/j.biortech.2016.09.121. Epub 2016 Oct 1. [PubMed:27716564 ]
Lee SL, Hsu JY, Chen TC, Huang CC, Wu TY, Chin TY: Erinacine A Prevents Lipopolysaccharide-Mediated Glial Cell Activation to Protect Dopaminergic Neurons against Inflammatory Factor-Induced Cell Death In Vitro and In Vivo. Int J Mol Sci. 2022 Jan 12;23(2):810. doi: 10.3390/ijms23020810. [PubMed:35054997 ]
Tsai PC, Wu YK, Hu JH, Li IC, Lin TW, Chen CC, Kuo CF: Preclinical Bioavailability, Tissue Distribution, and Protein Binding Studies of Erinacine A, a Bioactive Compound from Hericium erinaceus Mycelia Using Validated LC-MS/MS Method. Molecules. 2021 Jul 27;26(15):4510. doi: 10.3390/molecules26154510. [PubMed:34361662 ]
Li IC, Chang HH, Lin CH, Chen WP, Lu TH, Lee LY, Chen YW, Chen YP, Chen CC, Lin DP: Prevention of Early Alzheimer's Disease by Erinacine A-Enriched Hericium erinaceus Mycelia Pilot Double-Blind Placebo-Controlled Study. Front Aging Neurosci. 2020 Jun 3;12:155. doi: 10.3389/fnagi.2020.00155. eCollection 2020. [PubMed:32581767 ]
Hu JH, Li IC, Lin TW, Chen WP, Lee LY, Chen CC, Kuo CF: Absolute Bioavailability, Tissue Distribution, and Excretion of Erinacine S in Hericium erinaceus Mycelia. Molecules. 2019 Apr 24;24(8):1624. doi: 10.3390/molecules24081624. [PubMed:31022946 ]
Li IC, Chen YL, Lee LY, Chen WP, Tsai YT, Chen CC, Chen CS: Evaluation of the toxicological safety of erinacine A-enriched Hericium erinaceus in a 28-day oral feeding study in Sprague-Dawley rats. Food Chem Toxicol. 2014 Aug;70:61-7. doi: 10.1016/j.fct.2014.04.040. Epub 2014 May 6. [PubMed:24810469 ]
Bhandari DR, Shen T, Rompp A, Zorn H, Spengler B: Analysis of cyathane-type diterpenoids from Cyathus striatus and Hericium erinaceus by high-resolution MALDI MS imaging. Anal Bioanal Chem. 2014 Jan;406(3):695-704. doi: 10.1007/s00216-013-7496-7. Epub 2013 Nov 28. [PubMed:24287632 ]
LOTUS database [Link]

Showing NP-Card for (6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one (NP0165949)

MOL for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

3D MOL for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

3D SDF for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

3D-SDF for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

PDB for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

3D PDB for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

SMILES for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

INCHI for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

Structure for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)

3D Structure for NP0165949 ((6s,7r,10s,12s,16r)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0⁴,¹⁷.0⁶,¹⁶.0⁷,¹²]nonadec-14-en-11-one)