Halistanol sulphate C - Compound Card

Halistanol sulphate C

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Halistanol sulphate C

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](CCCC(C)C)C
InChI InChI=1S/C27H48O12S3.3Na/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4;;;/h16-25H,6-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/t17-,18?,19-,20?,21?,22-,23+,24+,25+,26-,27-;;;/m1.../s1
InChIKey QHUOUGOFDBCXCN-ULYPQZNSSA-K
Formula C27H45Na3O12S3
HBA 12
HBD 0
MW 726.82
Rotatable Bonds 14
TPSA 157.8
LogP 3.52
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 726.18
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: 23427274

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 726.82 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.910
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
5.35

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.000
Plasma Protein Binding
55.77
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
4.660
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
-0.750
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
11.430
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
-16835.620
Rat (Acute)
2.620
Rat (Chronic Oral)
0.420
Fathead Minnow
43.680
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
226.450
Hydration Free Energy
-2.920
Log(D) at pH=7.4
3.380
Log(P)
6.51
Log S
-5.95
Log(Vapor Pressure)
-8.2
Melting Point
161.6
pKa Acid
3.45
pKa Basic
4.82
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8503
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8503
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8502
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8502
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8463
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8463
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8144
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8144
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7914
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7914
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7047
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7047

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