Halistanol sulphate H - Compound Card

Halistanol sulphate H

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Halistanol sulphate H

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](CCC(C(=C)C)C)C
InChI InChI=1S/C28H48O12S3.3Na/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;;;/h17-26H,1,7-15H2,2-6H3,(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-;;;/m1.../s1
InChIKey JEUWOLDSPKADFY-ORPSORHBSA-K
Formula C28H45Na3O12S3
HBA 12
HBD 0
MW 738.83
Rotatable Bonds 14
TPSA 157.8
LogP 3.68
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 738.18
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: 23427712

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 738.83 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.91
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.930
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
10.44

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.990
Plasma Protein Binding
55.62
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
4.840
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
11.520
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
-25829.330
Rat (Acute)
2.700
Rat (Chronic Oral)
0.500
Fathead Minnow
58.030
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
200.130
Hydration Free Energy
-2.920
Log(D) at pH=7.4
3.220
Log(P)
6.6
Log S
-6.0
Log(Vapor Pressure)
-15.83
Melting Point
161.89
pKa Acid
3.39
pKa Basic
4.24
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7726
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7726
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7685
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7685
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7358
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7358
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7354
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7354
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7171
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7171
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7096
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7096
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7049
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7049

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