Pimelea factor P2 - Compound Card

Pimelea factor P2

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Pimelea factor P2

Structure
Zoomed Structure
  • Family: Plantae - Thymelaeaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C
InChI InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1
InChIKey IAPHKDDUYAWCMB-FSMYGLCCSA-N
Formula C37H50O9
HBA 9
HBD 3
MW 638.8
Rotatable Bonds 4
TPSA 127.21
LogP 4.52
Number Rings 8
Number Aromatic Rings 1
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.76
Exact Mass 638.35
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Gnidia kraussiana Thymelaeaceae Plantae 142746

Showing of synonyms

  • Borris RP, Cordell GA (1984). Studies of the Thymelaeaceae. Antineoplastic principles of Gnidia kraussiana.. Journal of natural products,1984, 47(2), 270-278. [View] [PubMed]
Pubchem: 442073
Kegg Ligand: C09161
Chebi: 8211
Nmrshiftdb2: 60145485

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(C2)C3CC(O4)C4C(C(O5)C(O6)CC7)C7(O8)C3C2CCCCCCCCC568

Level: 1

Mol. Weight: 638.8 g/mol

Structure

SMILES: C1CC2CC(O3)C3C(C(O4)C(O5)CC6)C6(O7)C2C1CCCCCCCCC457

Level: 0

Mol. Weight: 638.8 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 638.8 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.48
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
85.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.78
Plasma Protein Binding
83.91
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
6.53
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.36
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.22
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
8.23
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
Toxic
T. Pyriformis
-157641.3
Rat (Acute)
5.09
Rat (Chronic Oral)
3.42
Fathead Minnow
210.18
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
14283.91
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.32
Log(P)
6.73
Log S
-5.34
Log(Vapor Pressure)
-442.17
Melting Point
168.07
pKa Acid
4.13
pKa Basic
2.77
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8498
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7421
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7418
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7107
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7077
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7077

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