Nimbolinin B - Compound Card

Nimbolinin B

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Nimbolinin B

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Labdane Diterpenoid
Canonical Smiles C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3(C2[C@](C2[C@]1(C)C1=C(C)[C@H](CC1O[C@H](C2)O)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)\C
InChI InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-27,29-31,38H,12-14,16H2,1-8H3/b17-9+/t22-,23?,24?,25+,26-,27+,29+,30?,31+,33+,34-,35+/m0/s1
InChIKey JUKACULIBSHURC-SIWFQPNISA-N
Formula C35H46O10
HBA 10
HBD 1
MW 626.74
Rotatable Bonds 5
TPSA 130.73
LogP 5.0
Number Rings 6
Number Aromatic Rings 1
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 0.69
Exact Mass 626.31
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Turraeanthus africanus Meliaceae Plantae 1672009

Showing of synonyms

  • Chenda LBN, Kouam SF, et al. (2014). Isolation and characterization of six labdane diterpenes and one pregnane steroid of Turraeanthus africanus.. Phytochemistry,2014, 103, 137-144. [View] [PubMed]
Pubchem: 6440564

No compound-protein relationship available.

Structure

SMILES: c1occc1C(C2)CC(C=23)OCCC4C3CC5C6C(CO5)CCCC46

Level: 1

Mol. Weight: 626.74 g/mol

Structure

SMILES: C1CCC(C=12)OCCC3C2CC4C5C(CO4)CCCC35

Level: 0

Mol. Weight: 626.74 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 626.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.1
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.72
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
23.39

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.82
Plasma Protein Binding
86.05
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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
9.74
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.43
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.2
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
8.88
Micronucleos
Toxic
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
Safe
T. Pyriformis
-45961.99
Rat (Acute)
4.4
Rat (Chronic Oral)
2.4
Fathead Minnow
75.98
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
1626.97
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.75
Log(P)
4.59
Log S
-5.67
Log(Vapor Pressure)
-59.81
Melting Point
178.27
pKa Acid
7.41
pKa Basic
3.17
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8421

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