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Neviotine A
- Family: Animalia - Callyspongiidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Neviotane Triterpenoid
| Canonical Smiles | O=C1[C@@H](O)[C@@]2(C)[C@H](OC([C@@H]1O)(C)C)CC[C@]1(C2CCC1[C@]1(O)CCC2[C@@](C1)(C)CC[C@]2(O)C(C)C)C |
|---|---|
| InChI | InChI=1S/C30H50O6/c1-17(2)30(35)15-14-26(5)16-29(34,13-10-18(26)30)20-9-8-19-27(20,6)12-11-21-28(19,7)24(33)22(31)23(32)25(3,4)36-21/h17-21,23-24,32-35H,8-16H2,1-7H3/t18?,19?,20?,21-,23-,24-,26+,27+,28-,29+,30+/m1/s1 |
| InChIKey | JQBHYIOSXAWFIN-RLZOLAGHSA-N |
| Formula | C30H50O6 |
| HBA | 6 |
| HBD | 4 |
| MW | 506.72 |
| Rotatable Bonds | 2 |
| TPSA | 107.22 |
| LogP | 4.01 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 506.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Siphonochalina siphonella | Callyspongiidae | Animalia | 469330 |
Showing of synonyms
Neviotine A
No compound-protein relationship available.
SMILES: C1C(=O)CCOC(CC2)C1C(C23)CCC3C(C4)CCC(C45)CCC5
Level: 1
Mol. Weight: 506.72 g/mol
SMILES: C1CCC(C12)CCC3C2CC(=O)CCO3
Level: 0
Mol. Weight: 506.72 g/mol
SMILES: C1CCC(C12)CCCC2
Level: 0
Mol. Weight: 506.72 g/mol
Anticancer
Absorption
- Caco-2 (logPapp)
- -4.92
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.83
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.69
- Plasma Protein Binding
- 83.01
- 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
- 4.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.44
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.81
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.59
- 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
- Toxic
- T. Pyriformis
- -351.83
- Rat (Acute)
- 4.16
- Rat (Chronic Oral)
- 2.14
- Fathead Minnow
- 3.75
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 454.1
- Hydration Free Energy
- -3.02
- Log(D) at pH=7.4
- 4.18
- Log(P)
- 4.52
- Log S
- -4.44
- Log(Vapor Pressure)
- -9.01
- Melting Point
- 227.22
- pKa Acid
- 6.32
- pKa Basic
- 5.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.9276 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.9276 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9147 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9147 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7776 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7776 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7160 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7160 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7106 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7106 |