Sipholenol N - Compound Card

Sipholenol N

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Sipholenol N

Structure
Zoomed Structure
  • Family: Animalia - Callyspongiidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O[C@@H]1C[C@@](C)(O)[C@H](C2[C@H]1OC(C)(C)[C@H](CC2)O)CC[C@@H]1C(=CC[C@H]2[C@@H](C1(C)C)CC[C@]2(C)O)C
InChI InChI=1S/C29H50O5/c1-17-8-10-22-21(14-15-28(22,6)32)26(2,3)19(17)11-12-20-18-9-13-24(31)27(4,5)34-25(18)23(30)16-29(20,7)33/h8,18-25,30-33H,9-16H2,1-7H3/t18?,19-,20+,21+,22+,23-,24+,25-,28+,29-/m1/s1
InChIKey HBERTHXQJSABSV-PMSVDTCCSA-N
Formula C29H50O5
HBA 5
HBD 4
MW 478.71
Rotatable Bonds 3
TPSA 90.15
LogP 4.6
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 478.37
Number of Lipinski Rule Violations 0
# 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]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CC(C=CC2)CCC3CCCC(C34)OCCCC4

Level: 1

Mol. Weight: 478.71 g/mol

Structure

SMILES: C1CCCC(C12)OCCCC2

Level: 0

Mol. Weight: 478.71 g/mol

Structure

SMILES: C1CCC(C12)CCC=CC2

Level: 0

Mol. Weight: 478.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.84
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.91
Plasma Protein Binding
73.66
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
7.02
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.52
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.86
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.53
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-95.94
Rat (Acute)
3.86
Rat (Chronic Oral)
1.77
Fathead Minnow
3.78
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
479.35
Hydration Free Energy
-3.17
Log(D) at pH=7.4
3.84
Log(P)
5.14
Log S
-5.19
Log(Vapor Pressure)
-8.77
Melting Point
186.25
pKa Acid
10.3
pKa Basic
8.13
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8217
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8018
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7670
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7464
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7415
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7388
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7266
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7086

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