Halistanol sulphate G - Compound Card

Halistanol sulphate G

Select a section from the left sidebar

Halistanol sulphate G

Structure
Zoomed Structure
  • Family: Animalia - Axinellidae
  • Kingdom: Animalia
  • Class: Steroid
    • Subclass: Steroid Sulphate
Canonical Smiles [Na]OS(=O)(=O)O[C@H]1CC2C3CC[C@@H]([C@@]3(C)CCC2[C@@]2([C@@H]1C[C@H](OS(=O)(=O)O[Na])[C@H](C2)OS(=O)(=O)O[Na])C)[C@@H](CC[C@@H](C(C)C)C)C
InChI InChI=1S/C28H50O12S3.3Na/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5;;;/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/t17-,18+,19?,20+,21?,22?,23+,24-,25-,26-,27+,28+;;;/m0.../s1
InChIKey LGOWVXRSYXXXNZ-CRQJHPEQSA-K
Formula C28H47Na3O12S3
HBA 12
HBD 0
MW 740.84
Rotatable Bonds 14
TPSA 157.8
LogP 3.76
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 740.19
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Pseudoaxinissa digitata Axinellidae Animalia —

Showing of synonyms

  • Bifulco G, Bruno I, et al. (1994). Novel HIV-inhibitory halistanol sulfates F-H from a marine sponge, Pseudoaxinissa digitata. Journal of Natural Products,1994,57(1),164-167. [View] [PubMed]
Pubchem: 44566799
Chebi: 72479
Nmrshiftdb2: 70103514
Metabolights: MTBLC72479

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 740.84 g/mol

Cytoprotective against hiv

Absorption

Caco-2 (logPapp)
-4.93
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.950
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
10.43

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.020
Plasma Protein Binding
56.69
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
Non-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
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.750
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
0.020
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.720
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
11.410
Micronucleos
Toxic
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
-25831.260
Rat (Acute)
2.660
Rat (Chronic Oral)
0.390
Fathead Minnow
57.440
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
209.290
Hydration Free Energy
-2.920
Log(D) at pH=7.4
3.410
Log(P)
7.02
Log S
-6.04
Log(Vapor Pressure)
-16.12
Melting Point
167.32
pKa Acid
3.43
pKa Basic
4.88
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8008
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8008
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7433
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7433
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7334
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7334
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7025
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7025
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7020
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7020

Download SDF