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Incrustasterol B
- Family: Animalia - Dysideidae
- Kingdom: Animalia
-
Class: Steroid
- Subclass: Polyoxygenated Steroid
Canonical Smiles | CC(CCCC(C1CCC2[C@]1(C)CC(=O)C1=C2C(=O)[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C |
---|---|
InChI | InChI=1S/C27H42O5/c1-15(2)7-6-8-16(3)18-9-10-19-21-22(20(29)14-25(18,19)4)26(5)12-11-17(28)13-27(26,32)24(31)23(21)30/h15-19,24,28,31-32H,6-14H2,1-5H3/t16?,17-,18?,19?,24+,25+,26+,27-/m0/s1 |
InChIKey | MFFFLSGMWIHXLR-JRUOMOLTSA-N |
Formula | C27H42O5 |
HBA | 5 |
HBD | 3 |
MW | 446.63 |
Rotatable Bonds | 5 |
TPSA | 94.83 |
LogP | 3.98 |
Number Rings | 4 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 32 |
Formal Charge | 0 |
Fraction CSP3 | 0.85 |
Exact Mass | 446.3 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Dysidea incrustans | Dysideidae | Animalia | 190526 |
Showing of synonyms
Incrustasterol B
- Casapullo A, Minale L, et al. (1995). New cytotoxic polyoxygenated steroids from the sponge Dysidea incrustans. Tetrahedron Letters,1995,36(15),2669-2672. [View]
Pubchem:
10003719
No compound-protein relationship available.
SMILES: C1CCC(C12)CC(=O)C3=C2C(=O)CC4C3CCCC4
Level: 0
Mol. Weight: 446.63 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.59
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.73
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.28
- Plasma Protein Binding
- 90.26
- 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
- 10.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.7
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.09
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.3
- 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
- Safe
- T. Pyriformis
- -52.8
- Rat (Acute)
- 3.02
- Rat (Chronic Oral)
- 2.23
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 475.41
- Hydration Free Energy
- -3.57
- Log(D) at pH=7.4
- 3.82
- Log(P)
- 4.66
- Log S
- -4.01
- Log(Vapor Pressure)
- -9.68
- Melting Point
- 171.39
- pKa Acid
- 6.28
- pKa Basic
- 4.78
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8612 |
Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8612 |
Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8407 |
Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8407 |
Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7721 |
Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7721 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7715 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7715 |
4,4'-diapophytoene synthase | A9JQL9 | CRTM_STAAU | Staphylococcus aureus | 2 | 0.7455 |
4,4'-diapophytoene synthase | A9JQL9 | CRTM_STAAU | Staphylococcus aureus | 2 | 0.7455 |
Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7275 |
Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7275 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7205 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7205 |
Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7098 |
Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7098 |
Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.7091 |
Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.7091 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7071 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7071 |
17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7061 |
17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7061 |