Procrim b - Compound Card

Procrim b

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Procrim b

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CCCCCCCCCCCCCCCC(CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@]2([C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C)C)C)C)O
InChI InChI=1S/C49H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37(50)35-42(51)52-41-28-30-46(7)39(44(41,4)5)26-31-47(8)40(46)27-32-48(9)43-38(36(2)3)25-29-45(43,6)33-34-49(47,48)10/h37-41,43,50H,2,11-35H2,1,3-10H3/t37?,38-,39?,40?,41-,43?,45+,46-,47+,48+,49-/m0/s1
InChIKey MRFPQFVZJYNWQG-NNDIVSOISA-N
Formula C49H86O3
HBA 3
HBD 1
MW 723.22
Rotatable Bonds 18
TPSA 46.53
LogP 14.2
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 52
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 722.66
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Periploca laevigata Apocynaceae Plantae 413294

Showing of synonyms

  • Ben nejma A, Besbes M, et al. (2013). Isolation and structure elucidation of acetylcholinesterase lipophilic lupeol derivatives inhibitors from the latex of the Tunisian Periploca laevigata. Arabian Journal of Chemistry,2013,in press. [View]
Pubchem: 162817539
Nmrshiftdb2: 70106791

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 723.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-1.59
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
433.11

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.29
Plasma Protein Binding
105.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Inhibitor

Excretion

Clearance
2.21
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-6.7
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.19
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.74
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
-791694.29
Rat (Acute)
2.93
Rat (Chronic Oral)
2.13
Fathead Minnow
1007.86
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
87880.56
Hydration Free Energy
-2.92
Log(D) at pH=7.4
10.24
Log(P)
15.55
Log S
-7.94
Log(Vapor Pressure)
-2809.53
Melting Point
137.43
pKa Acid
5.87
pKa Basic
5.26
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8749
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8749
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8564
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8564
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8545
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8545
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8513
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8513
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8220
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8220
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8198
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8198
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8033
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8033
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8012
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8012
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7801
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7801
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7632
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7632
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7619
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7619
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7599
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7599
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7557
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7557
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7510
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7510
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7378
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7378
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7344
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7344
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7325
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7325
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7212
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7212
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7201
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7201
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7172
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7172
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7146
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7146
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7137
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7137
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7081
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7081
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7070
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7070
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7053
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7053
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7034
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7034
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7031
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7031
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7027
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7027

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