Neviotine D - Compound Card

Neviotine D

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Neviotine D

Structure
Zoomed Structure
  • Family: Animalia - Callyspongiidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O=C1[C@H](O)[C@@]2(C)[C@H](OC([C@@H]1O)(C)C)CC[C@]1([C@H]2CC[C@H]1[C@]1(O)CC[C@@H]2[C@@](C1)(C)CC[C@]2(O)C(C)C)C
InChI InChI=1S/C30H50O6/c1-17(2)30(35)15-14-26(5)16-29(34,13-10-18(26)30)20-9-8-19-27(20,6)12-11-21-28(19,7)24(33)22(31)23(32)25(3,4)36-21/h17-21,23-24,32-35H,8-16H2,1-7H3/t18-,19-,20-,21-,23-,24+,26+,27+,28-,29+,30+/m1/s1
InChIKey JQBHYIOSXAWFIN-ZRZIFCRWSA-N
Formula C30H50O6
HBA 6
HBD 4
MW 506.72
Rotatable Bonds 2
TPSA 107.22
LogP 4.01
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 506.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Siphonochalina siphonella Callyspongiidae Animalia 469330

Showing of synonyms

  • El-Beih A.A, El-Desoky A.H, et al. (2018). New inhibitors of RANKL-induced Osteoclastogenesis from the marine sponge Siphonochalina siphonella. Fitoterapia, 2018, 128, 43-49. [View] [PubMed]
Pubchem: 162988137

No compound-protein relationship available.

Structure

SMILES: C1C(=O)CCOC(CC2)C1C(C23)CCC3C(C4)CCC(C45)CCC5

Level: 1

Mol. Weight: 506.72 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CC(=O)CCO3

Level: 0

Mol. Weight: 506.72 g/mol

Structure

SMILES: C1CCC(C12)CCCC2

Level: 0

Mol. Weight: 506.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.93
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.83
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.69
Plasma Protein Binding
88.65
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.94
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.81
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.54
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-350.47
Rat (Acute)
4.17
Rat (Chronic Oral)
2.15
Fathead Minnow
3.65
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
463.16
Hydration Free Energy
-3.03
Log(D) at pH=7.4
4.21
Log(P)
4.5
Log S
-4.45
Log(Vapor Pressure)
-9.46
Melting Point
226.9
pKa Acid
6.37
pKa Basic
5.51
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8921
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8559
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7451
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7303
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7083
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7078

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