NP-MRD: Showing NP-Card for 15b-β-Methoxy-5-N-acetyladreemin (NP0331155)

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Record Information

Version

2.0

Created at

2022-11-17 18:52:36 UTC

Updated at

2024-09-03 04:14:45 UTC

NP-MRD ID

NP0331155

Natural Product DOI

https://doi.org/10.57994/0029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15b-β-Methoxy-5-N-acetyladreemin

Description

15b-β-Methoxy-5-N-acetyladreemin was first documented in 2014 (PMID: 25158286). Based on a literature review very few articles have been published on 15b-beta-methoxy-5-N-acetylardeemin.

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Value	Source
15b-b-Methoxy-5-N-acetylardeemin	Generator
15b-Β-methoxy-5-N-acetylardeemin	Generator

Chemical Formula

C₂₉H₃₀N₄O₄

Average Mass

498.5830 Da

Monoisotopic Mass

498.22671 Da

IUPAC Name

(1S,12S,15R,23S)-16-acetyl-1-methoxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

Traditional Name

(1S,12S,15R,23S)-16-acetyl-1-methoxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N(C(=O)C([H])([H])[H])[C@]1([H])N1C(=O)[C@@]([H])(N3C(=O)C4=C([H])C([H])=C([H])C([H])=C4N=C3[C@@]1(OC([H])([H])[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H30N4O4/c1-7-27(4,5)28-16-29(37-6)25-30-21-14-10-8-12-19(21)24(36)31(25)17(2)23(35)33(29)26(28)32(18(3)34)22-15-11-9-13-20(22)28/h7-15,17,26H,1,16H2,2-6H3/t17-,26+,28-,29-/m0/s1

InChI Key

JKIJFAKSQSUHJR-SAQMNMOHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. (CMB-M081F)		Not Available

Chemical Taxonomy

Classification

Not classified

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	3.1	ALOGPS
logP	3.69	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	1.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	139.59 m³·mol⁻¹	ChemAxon
Polarizability	53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

34981426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15b-β-Methoxy-5-N-acetyladreemin (NP0331155)

MOL for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

3D MOL for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

3D SDF for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

3D-SDF for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

PDB for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

3D PDB for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

SMILES for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

INCHI for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

Structure for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

3D Structure for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)