Select a section from the left sidebar
Pimelea factor P2
- 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
Pimelea factor P2
Daphnopsis factor R1
66107-37-7
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
C09161
CHEBI:8211
CHEMBL3741773
DTXSID70984601
Q27107964
12a,13-Dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(prop-1-en-2-yl)icosahydro-3H-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-yl benzoate
Pubchem:
442073
Cas:
66107-37-7
Kegg Ligand:
C09161
Chebi:
8211
Nmrshiftdb2:
60145485
Chembl:
CHEMBL3741773
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C2)C3CC(O4)C4C(C(O5)C(O6)CC7)C7(O8)C3C2CCCCCCCCC568
Level: 1
Mol. Weight: 638.8 g/mol
SMILES: C1CC2CC(O3)C3C(C(O4)C(O5)CC6)C6(O7)C2C1CCCCCCCCC457
Level: 0
Mol. Weight: 638.8 g/mol
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 |