Alterporriol D - Compound Card

Alterporriol D

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Alterporriol D

Structure
Zoomed Structure
  • Family: Fungi - Phaeosphaeriaceae
  • Kingdom: Fungi
  • Class: Quinone
    • Subclass: Bisquinone
Canonical Smiles COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)C1=C(C3=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O)O)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O
InChI InChI=1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey IXBPWSPJMNOFJJ-KNEUHGCLSA-N
Formula C32H30O16
HBA 16
HBD 10
MW 670.58
Rotatable Bonds 3
TPSA 289.04
LogP -2.17
Number Rings 6
Number Aromatic Rings 2
Heavy Atom Count 48
Formal Charge 0
Fraction CSP3 0.38
Exact Mass 670.15
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Ampelomyces species Phaeosphaeriaceae Fungi 50729

Showing of synonyms

  • Aly AH, Edrada-Ebel R, et al. (2008). Bioactive metabolites from the endophytic fungus Ampelomyces sp. isolated from the medicinal plant Urospermum picroides. Phytochemistry,2008,69(8),1716-1725. [View] [PubMed]
Pubchem: 195315
Chebi: 192405
Nmrshiftdb2: 70130110

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C2=O)=C1C(=O)c(c23)cccc3-c4cccc(c45)C(=O)C6=C(C5=O)CCCC6

Level: 1

Mol. Weight: 670.58 g/mol

Structure

SMILES: c1cccc(c12)C(=O)C3=C(C2=O)CCCC3

Level: 0

Mol. Weight: 670.58 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.55
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.170
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
61.42

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.620
Plasma Protein Binding
73.73
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.640
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.100
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.760
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.060
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-107496.570
Rat (Acute)
3.130
Rat (Chronic Oral)
5.170
Fathead Minnow
152.510
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
3665.190
Hydration Free Energy
-2.920
Log(D) at pH=7.4
0.030
Log(P)
-0.03
Log S
-5.1
Log(Vapor Pressure)
-203.99
Melting Point
283.49
pKa Acid
1.68
pKa Basic
5.73
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8067
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8067
Maltose/maltodextrin-binding periplasmic protein P0AEX9 MALE_ECOLI Escherichia coli 3 0.7291
Maltose/maltodextrin-binding periplasmic protein P0AEX9 MALE_ECOLI Escherichia coli 3 0.7291
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7272
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7272

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