NP-MRD: Showing NP-Card for Penicitrinol (NP0332447)

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Record Information

Version

2.0

Created at

2024-01-30 04:00:53 UTC

Updated at

2024-09-03 04:19:16 UTC

NP-MRD ID

NP0332447

Natural Product DOI

https://doi.org/10.57994/1690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicitrinol

Description

Penicitrinol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Penicitrinol was first documented in 2008 (PMID: 18281952). Based on a literature review a significant number of articles have been published on Penicitrinol (PMID: 24090119) (PMID: 28276772) (PMID: 25975029) (PMID: 39140462) (PMID: 37888439) (PMID: 37847218).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01302404002D          

 28 32  0  0  1  0            999 V2000
    4.7986    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -0.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2811   -1.1717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9984   -1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -3.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1924   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -2.3977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3049   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  1  1  0  0  0
 11 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END


  Mrv2104 01302404002D          

 28 32  0  0  1  0            999 V2000
    4.7986    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -0.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2811   -1.1717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9984   -1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -3.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1924   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -2.3977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3049   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  1  1  0  0  0
 11 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC2=C3OC4=CC(O)=C(C)C5=C4C(O[C@H](C)[C@H]5C)C3=C(O)C(C)=C2[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O5/c1-8-12(5)26-21-18-15(7-14(24)10(3)16(8)18)28-23-19(21)20(25)11(4)17-9(2)13(6)27-22(17)23/h7-9,12-13,21,24-25H,1-6H3/t8-,9-,12-,13-,21?/m1/s1

> <INCHI_KEY>
CRGUXPKRGKYBJY-ZANDXLEWSA-N

> <FORMULA>
C23H26O5

> <MOLECULAR_WEIGHT>
382.456

> <EXACT_MASS>
382.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.081255834691106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,7R,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-2,4,9,12,14,16(20)-hexaene-3,14-diol

> <JCHEM_LOGP>
5.065217690999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.69600895300561

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09156627019897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6129992808811857

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
106.99810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-2,4,9,12,14,16(20)-hexaene-3,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-24         0                                  
HETATM    1  C   UNK     0       8.957   0.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.820  -0.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.991  -2.187   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.330  -2.948   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.589  -2.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.123  -4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.161  -5.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.619  -4.622   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.153  -6.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.581  -3.484   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.047  -2.016   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.008  -0.879   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.504  -1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.466  -0.072   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.038  -0.403   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.077   0.735   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.504  -1.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.008  -2.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.466  -3.008   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.038  -2.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.077  -3.815   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.611  -5.283   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.107  -5.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.359  -7.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.932  -4.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.436  -4.806   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.551  -1.686   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.311  -0.347   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26                                                  
CONECT   26   25                                                            
CONECT   27   11    5   28                                                  
CONECT   28   27    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₅

Average Mass

382.4560 Da

Monoisotopic Mass

382.17802 Da

IUPAC Name

(6S,7R,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-2,4,9,12,14,16(20)-hexaene-3,14-diol

Traditional Name

(6S,7R,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-2,4,9,12,14,16(20)-hexaene-3,14-diol

CAS Registry Number

Not Available

SMILES

C[C@H]1OC2=C3OC4=CC(O)=C(C)C5=C4C(O[C@H](C)[C@H]5C)C3=C(O)C(C)=C2[C@@H]1C

InChI Identifier

InChI=1S/C23H26O5/c1-8-12(5)26-21-18-15(7-14(24)10(3)16(8)18)28-23-19(21)20(25)11(4)17-9(2)13(6)27-22(17)23/h7-9,12-13,21,24-25H,1-6H3/t8-,9-,12-,13-,21?/m1/s1

InChI Key

CRGUXPKRGKYBJY-ZANDXLEWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	545103346@qq.com	Nanjing University of Chinese Medicine	Ying Zhang	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
citrinum ZY-2		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Xanthene
Dibenzopyran
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	5.07	ChemAxon
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	107 m³·mol⁻¹	ChemAxon
Polarizability	43.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu ZY, Lin ZJ, Wang WL, Du L, Zhu TJ, Fang YC, Gu QQ, Zhu WM: Citrinin dimers from the halotolerant fungus Penicillium citrinum B-57. J Nat Prod. 2008 Apr;71(4):543-6. doi: 10.1021/np0704708. Epub 2008 Feb 19. [PubMed:18281952 ]
Sun YL, Zhang XY, Zheng ZH, Xu XY, Qi SH: Three new polyketides from marine-derived fungus Penicillium citrinum SCSGAF 0167. Nat Prod Res. 2014;28(4):239-44. doi: 10.1080/14786419.2013.843177. Epub 2013 Oct 4. [PubMed:24090119 ]
Liu F, Tian L, Chen G, Zhang LH, Liu B, Zhang W, Bai J, Hua H, Wang HF, Pei YH: Two new compounds from a marine-derived Penicillium griseofulvum T21-03. J Asian Nat Prod Res. 2017 Jul;19(7):678-683. doi: 10.1080/10286020.2016.1231671. Epub 2016 Sep 22. [PubMed:28276772 ]
Ni M, Lin WL, Yang P, Mao SC: A novel citrinin derivative from the marine-source fungus Penicillium citrinum. Yao Xue Xue Bao. 2015 Feb;50(2):203-6. [PubMed:25975029 ]
Zhang W, Yuan Y, Pang X, Liu Y, Zhang X, Liu Q, Wang J: Structurally Diverse Secondary Metabolites from a Deep-sea Derived Cladosporium sp. SCSIO 41318 and Their Biological Evaluation. Chem Biodivers. 2024 Aug 14:e202401751. doi: 10.1002/cbdv.202401751. [PubMed:39140462 ]
Lin SH, Yan QX, Zhang Y, Wu TZ, Zou ZB, Liu QM, Jiang JY, Xie MM, Xu L, Hao YJ, Liu Z, Liu GM, Yang XW: Citriquinolinones A and B: Rare Isoquinolinone-Embedded Citrinin Analogues and Related Metabolites from the Deep-Sea-Derived Aspergillus versicolor 170217. Mar Drugs. 2023 Sep 23;21(10):504. doi: 10.3390/md21100504. [PubMed:37888439 ]
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Showing NP-Card for Penicitrinol (NP0332447)

MOL for NP0332447 (Penicitrinol)

3D MOL for NP0332447 (Penicitrinol)

3D SDF for NP0332447 (Penicitrinol)

3D-SDF for NP0332447 (Penicitrinol)

PDB for NP0332447 (Penicitrinol)

3D PDB for NP0332447 (Penicitrinol)

SMILES for NP0332447 (Penicitrinol)

INCHI for NP0332447 (Penicitrinol)

Structure for NP0332447 (Penicitrinol)

3D Structure for NP0332447 (Penicitrinol)