NPASS Natural Product

Natural Product: NPC75310

Natural Product ID:	NPC75310
Common Name:	6Beta-Angeloyloxy-1Alpha-Hydroxy-10Alpha-H-9-Oxofuranoeremophilane
IUPAC Name:	[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C20H26O5
Standard InCHIKey:	FEVYLFPXBKQRPU-YZXFFQNQSA-N
Standard InCHI:	InChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h6,9,12-13,15,18,21H,7-8H2,1-5H3/b10-6-/t12-,13-,15-,18+,20+/m0/s1
Canonical SMILES:	C/C=C(C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2[C@@]1(C)[C@@H](C)CC[C@@H]2O)/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
NPO28122	Senecio chionophilus	Species	Asteraceae	Eukaryota				PMID[15387646]

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	114	ug/ml	24210499

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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 NPC75310 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	238
0.1-0.2	1002
0.2-0.3	1998
0.3-0.4	3792
0.4-0.5	7007
0.5-0.6	6660
0.6-0.7	5336
0.7-0.8	4451
0.8-0.85	282
0.85-0.9	113
0.9-0.95	8
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8323	Intermediate Similarity	NPC473473
0.8323	Intermediate Similarity	NPC475295
0.8323	Intermediate Similarity	NPC307383
0.8333	Intermediate Similarity	NPC18347
0.8333	Intermediate Similarity	NPC149896

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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 NPC75310 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	846
0.2-0.3	1683
0.3-0.4	2568
0.4-0.5	2165
0.5-0.6	1161
0.6-0.7	375
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
0.6667	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4111	Phase 1
0.6667	Remote Similarity	NPD8090	Clinical (unspecified phase)

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Structure

NPC75310 OpenBabel07101719122D 25 27 0 0 1 0 0 0 0 0999 V2000 -3.3404 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8351 1.4464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8351 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -0.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6702 -1.9286 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 0.8351 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -1.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 20 1 6 0 0 0 13 15 1 0 0 0 0 13 21 1 1 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 6 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 6 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11739482
ChEMBL	CHEMBL458911
ZINC

Physicochemical Properties

Molecular Weight:	346.18
ALogP:	1.1541
MLogP:	3.11
XLogP:	2.591
# Rotatable Bonds:	9
Polar Surface Area:	76.74
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

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