Welwitschiilactone F - Compound Card

Welwitschiilactone F

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Welwitschiilactone F

Family: Plantae - Achariaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpene

Canonical Smiles	C[C@H]1C(=O)C[C@]2([C@H]3[C@@H]1OC(=O)[C@@]13CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3C[C@@H](O)C(=O)[C@@H]1C)C)C)C
InChI	InChI=1S/C29H42O5/c1-15-18(31)14-25(3)9-11-28(6)19-7-8-26(4)16(2)21(32)17(30)13-20(26)27(19,5)10-12-29(28)23(25)22(15)34-24(29)33/h15-17,19-20,22-23,30H,7-14H2,1-6H3/t15-,16-,17+,19-,20+,22+,23+,25-,26+,27+,28+,29-/m0/s1
InChIKey	XCZYCKKYIAXZSJ-HBQNBQGRSA-N
Formula	C₂₉H₄₂O₅
HBA	5
HBD	1
MW	470.65
Rotatable Bonds	0
TPSA	80.67
LogP	4.73
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	470.3
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Caloncoba welwitschii	Achariaceae	Plantae	2708920

Showing of synonyms

Keugwa CVT, Rosette EF, et al. (2023). Three new 30-norfriedelane and a new friedelane triterpenes from the trunk bark of Caloncoba welwitschii (Oliv.) Gilg (Achariaceae). Natural product research,2023, 37(3), 468-477. [View] [PubMed]

No compound-protein relationship available.

SMILES: O=C1OC(C2C134)CC(=O)CC2CCC3C5C(CC4)C6C(CC5)CC(=O)CC6

Level: 0

Mol. Weight: 470.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.96
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.58
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.75

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.71
Plasma Protein Binding: 89.73
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: 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: 9.95
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 518.34
Hydration Free Energy: -2.84
Log(D) at pH=7.4: 4.59
Log(P): 3.53
Log S: -5.24
Log(Vapor Pressure): -9.36
Melting Point: 263.33
pKa Acid: 6.31
pKa Basic: 3.73

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.9213
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.9213
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8320
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8320
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7902
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7902
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7711
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7711
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7114
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7114