NP-MRD: Showing NP-Card for (3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one (NP0155277)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 12:18:26 UTC

Updated at

2022-09-02 12:18:26 UTC

NP-MRD ID

NP0155277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one

Description

Britannilactone belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one is found in Pentanema britannicum. (3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one was first documented in 2014 (PMID: 24754913). Based on a literature review a small amount of articles have been published on britannilactone (PMID: 26996005) (PMID: 35531725) (PMID: 27262408) (PMID: 24346861).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.6366    2.5123    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    1.2590    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.0697    2.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    0.0356    3.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -1.0445    1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -0.6369    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4671   -1.5350   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.6340   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.9854   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -0.5003   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.4420   -0.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7065   -1.6426    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    0.2662   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.6846   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.4393   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    2.5919   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.8095   -0.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3993    1.7744    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.7540    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7642    2.7456    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    3.3266    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -0.6010   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -2.5179   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.1028   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -3.4564    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -3.0387   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -3.6581   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.3850    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -1.3166    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.0623    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.4166   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.2188   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.3255   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.2061   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    1.2673    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    0.7516   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.7336   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    3.3414   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.1824   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    1.6162    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    1.3574   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 19  1  0
 19 17  1  0
 17 18  1  0
 17 10  1  0
 19  6  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 11 28  1  1
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
  7 23  1  0
  7 24  1  0
  6 22  1  1
  1 20  1  0
  1 21  1  0
 19 41  1  6
 17 39  1  6
 18 40  1  0
M  END


  Mrv1652309022214182D          

 19 20  0  0  1  0            999 V2000
   -0.3340   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19  2  1  6  0  0  0
  6 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCCO)C1=C(C)C[C@H]2OC(=O)C(=C)[C@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14-/m0/s1

> <INCHI_KEY>
ASZIGQFYGXSPCO-RHBIEUIISA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.60279213104872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.238698318

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.85558955079051

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.168899960633851

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871594725093993

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
72.27680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-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      -0.623  -0.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.654   0.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.185   0.643   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.955  -0.691   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.812   2.050   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₄

Average Mass

266.3370 Da

Monoisotopic Mass

266.15181 Da

IUPAC Name

(3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2-one

Traditional Name

(3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCO)C1=C(C)C[C@H]2OC(=O)C(=C)[C@H]2[C@H]1O

InChI Identifier

InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14-/m0/s1

InChI Key

ASZIGQFYGXSPCO-RHBIEUIISA-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
Pentanema britannicum	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
Sesquiterpenoid
Benzofuran
Gamma butyrolactone
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	1.46	ALOGPS
logP	1.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.28 m³·mol⁻¹	ChemAxon
Polarizability	28.6 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

C00041255

Chemspider ID

24698708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiang P, Guo X, Han YY, Gao JM, Tang JJ: Cytotoxic and Pro-apoptotic Activities of Sesquiterpene Lactones from Inula britannica. Nat Prod Commun. 2016 Jan;11(1):7-10. [PubMed:26996005 ]
Xie H, Lin L, Li HH, Mao J, Xu JG, Mao CQ, Li P, Shen-Tu YH, Lu TL: [Characteristic chromatogram and index components content of substance benchmark of Xuanfu Daizhe Decoction]. Zhongguo Zhong Yao Za Zhi. 2022 Apr;47(8):2090-2098. doi: 10.19540/j.cnki.cjcmm.20210604.301. [PubMed:35531725 ]
Han YY, Tang JJ, Gao RF, Guo X, Lei M, Gao JM: A new semisynthetic 1-O-acetyl-6-O-lauroylbritannilactone induces apoptosis of human laryngocarcinoma cells through p53-dependent pathway. Toxicol In Vitro. 2016 Sep;35:112-20. doi: 10.1016/j.tiv.2016.05.019. Epub 2016 Jun 2. [PubMed:27262408 ]
Seca AM, Grigore A, Pinto DC, Silva AM: The genus Inula and their metabolites: from ethnopharmacological to medicinal uses. J Ethnopharmacol. 2014 Jun 11;154(2):286-310. doi: 10.1016/j.jep.2014.04.010. Epub 2014 Apr 19. [PubMed:24754913 ]
Choo SJ, Ryoo IJ, Kim KC, Na M, Jang JH, Ahn JS, Yoo ID: Hypo-pigmenting effect of sesquiterpenes from Inula britannica in B16 melanoma cells. Arch Pharm Res. 2014 May;37(5):567-74. doi: 10.1007/s12272-013-0302-4. Epub 2013 Dec 18. [PubMed:24346861 ]
LOTUS database [Link]

Showing NP-Card for (3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one (NP0155277)

MOL for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

3D MOL for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

3D SDF for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

3D-SDF for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

PDB for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

3D PDB for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

SMILES for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

INCHI for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

Structure for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)

3D Structure for NP0155277 ((3as,4r,7ar)-4-hydroxy-5-[(2s)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one)