NPASS Natural Product

Natural Product: NPC62799

Natural Product ID:	NPC62799
Common Name:	6Alpha-Angeloyloxy-10Betahfuranoeremophil-1-One
IUPAC Name:	[(4R,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C20H26O4
Standard InCHIKey:	WXXUTDJJIXJPLZ-QXPCPCOISA-N
Standard InCHI:	InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18-,20+/m0/s1
Canonical SMILES:	C/C=C(C(=O)O[C@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1183	Ligularia macrophylla	Species	Asteraceae	Eukaryota				PMID[17672504]

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Biological Activity

Activity Type	# Activity
EC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	EC50	>=	20	ug/ml	8388467
NPT83	Cell Line	MCF7	Homo sapiens	EC50	>=	20	ug/ml	25052206

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC62799 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	259
0.1-0.2	1128
0.2-0.3	1990
0.3-0.4	3985
0.4-0.5	7242
0.5-0.6	6299
0.6-0.7	5482
0.7-0.8	4098
0.8-0.85	320
0.85-0.9	75
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8243	Intermediate Similarity	NPC67003
0.8243	Intermediate Similarity	NPC56197
0.8247	Intermediate Similarity	NPC472787
0.8247	Intermediate Similarity	NPC472406
0.825	Intermediate Similarity	NPC86800

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC62799 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	903
0.2-0.3	1631
0.3-0.4	2561
0.4-0.5	2131
0.5-0.6	1177
0.6-0.7	380
0.7-0.8	110
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6632	Remote Similarity	NPD4482	Phase 3
0.6644	Remote Similarity	NPD9545	Approved
0.6646	Remote Similarity	NPD2531	Phase 2
0.6648	Remote Similarity	NPD6797	Phase 2
0.6649	Remote Similarity	NPD7435	Discontinued

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Structure

NPC62799 OpenBabel07101719242D 24 26 0 0 1 0 0 0 0 0999 V2000 3.3358 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6679 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8340 -2.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 6 0 0 0 14 15 1 0 0 0 0 14 20 1 1 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 1 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	23627124
ChEMBL	CHEMBL400329
ZINC

Physicochemical Properties

Molecular Weight:	330.18
ALogP:	2.05
MLogP:	3.22
XLogP:	3.252
# Rotatable Bonds:	8
Polar Surface Area:	56.51
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	24

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