Camaldulin - Compound Card

Camaldulin

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Camaldulin

Structure
Zoomed Structure
  • Family: Plantae - Myrtaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O=CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@H](C)CC1)C(=O)O2)C)C
InChI InChI=1S/C31H46O4/c1-19-8-14-30-17-16-29(7)28(6)13-9-21-26(3,4)23(34-18-32)11-12-27(21,5)22(28)10-15-31(29,35-25(30)33)24(30)20(19)2/h10,15,18-24H,8-9,11-14,16-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,27+,28-,29+,30+,31+/m1/s1
InChIKey NHMPNUDNVZLPNC-JBWBDZCFSA-N
Formula C31H46O4
HBA 4
HBD 0
MW 482.71
Rotatable Bonds 2
TPSA 52.6
LogP 6.72
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 482.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Eucalyptus camaledulensis Myrtaceae Plantae 34316

Showing of synonyms

  • Singab A-N, Ayoub N, et al. (2011). Phenolic Constituents of Eucalyptus camaldulensis Dehnh, with Potential Antioxidant and Cytotoxic Activities. Records of Natural Products,2011,5(4),271-280. [View]
Pubchem: 10767151
Nmrshiftdb2: 70050133

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C123)C4(OC2=O)C(CC3)C5C(C=C4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 482.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.0
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.67
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.97
Plasma Protein Binding
89.1
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
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
7.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.0
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.73
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.7
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-350.37
Rat (Acute)
1.83
Rat (Chronic Oral)
1.73
Fathead Minnow
3.85
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
489.44
Hydration Free Energy
-3.11
Log(D) at pH=7.4
6.28
Log(P)
6.83
Log S
-6.88
Log(Vapor Pressure)
-8.12
Melting Point
185.37
pKa Acid
9.85
pKa Basic
6.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8769
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8247
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7613
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7095
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7026

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