NPASS Natural Product

Natural Product: NPC475541

Natural Product ID:	NPC475541
Common Name:	Excavatolide I
IUPAC Name:
Synonyms:	Excavatolide I
Molecular Formula:	C32H44O13
Standard InCHIKey:	PXMVCLJNHYLOIG-HLYBBLBISA-N
Standard InCHI:	InChI=1S/C32H44O13/c1-10-11-25(37)43-22-12-15(2)13-24-32(31(9,45-32)29(38)44-24)28(42-20(7)36)26-16(3)21(39-17(4)33)14-23(40-18(5)34)30(26,8)27(22)41-19(6)35/h13,16,21-24,26-28H,10-12,14H2,1-9H3/b15-13-/t16-,21-,22-,23-,24-,26+,27+,28+,30-,31-,32-/m0/s1
Canonical SMILES:	CCCC(=O)O[C@H]1C/C(=C[C@@H]2OC(=O)[C@]3([C@]2([C@@H]([C@@H]2[C@]([C@@H]1OC(=O)C)(C)[C@@H](OC(=O)C)C[C@@H]([C@@H]2C)OC(=O)C)OC(=O)C)O3)C)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4817	Briareum excavatum	Species	Briareidae	Eukaryota				PMID[10096858]

Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	>	50	ug/ml	17253840
NPT168	Cell Line	P388	Mus musculus	ED50	>	50	ug/ml	21980963
NPT81	Cell Line	A549	Homo sapiens	ED50	>	50	ug/ml	7853007
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	50	ug/ml	20593839

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 NPC475541 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475541 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC475541 OpenBabel07101718292D 45 48 0 0 1 0 0 0 0 0999 V2000 -2.5451 7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 4.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 5.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 6.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 6.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 1.0952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2041 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 4.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 5.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 1.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8484 3.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5074 3.0544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7800 0.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6967 5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 1.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 3.3571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 0.7925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7800 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 2.5646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8484 -0.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8484 0.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0525 -0.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 5.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 5.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 4.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 1.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 4.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 4.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 4.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 16 3 1 6 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 17 33 2 0 0 0 0 17 39 1 0 0 0 0 18 34 2 0 0 0 0 18 40 1 0 0 0 0 19 35 2 0 0 0 0 19 41 1 0 0 0 0 20 36 2 0 0 0 0 20 42 1 0 0 0 0 21 39 1 6 0 0 0 22 27 1 0 0 0 0 22 43 1 6 0 0 0 23 30 1 1 0 0 0 23 40 1 0 0 0 0 24 32 1 1 0 0 0 24 44 1 0 0 0 0 25 37 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 6 0 0 0 27 30 1 1 0 0 0 27 41 1 0 0 0 0 28 32 1 1 0 0 0 28 42 1 0 0 0 0 29 31 1 0 0 0 0 29 38 2 0 0 0 0 29 44 1 0 0 0 0 30 8 1 6 0 0 0 31 32 1 6 0 0 0 31 45 1 0 0 0 0 32 45 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10579934
ChEMBL	CHEMBL507778
ZINC

Physicochemical Properties

Molecular Weight:	636.28
ALogP:	-0.2358
MLogP:	3.55
XLogP:	3.084
# Rotatable Bonds:	21
Polar Surface Area:	170.33
# H-Bond Aceptor:	13
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	45

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