NPASS Natural Product

Natural Product: NPC100297

Natural Product ID:	NPC100297
Common Name:	Methyl Spongoate
IUPAC Name:	methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
Synonyms:	Methyl Spongoate
Molecular Formula:	C28H44O3
Standard InCHIKey:	LTTLIRHGLXHJJP-CNMDJWEVSA-N
Standard InCHI:	InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1
Canonical SMILES:	COC(=O)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2)CCCC(C)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
NPO14183	Dendronephthya studeri	Species	Nephtheidae	Eukaryota		at a depth of 20 m, the coast of Xiaodong Sea, Hainan Province, China	2001-DEC	PMID[21192715]
NPO14183	Dendronephthya studeri	Species	Nephtheidae	Eukaryota				PMID[21192715]

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	5	ug/ml	17337188
NPT168	Cell Line	P388	Mus musculus	IC50	=	3.8	ug/ml	17337188
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	0.14	ug/ml	17337188
NPT81	Cell Line	A549	Homo sapiens	IC50	=	5	ug/ml	17337188

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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 NPC100297 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	130
0.1-0.2	855
0.2-0.3	3749
0.3-0.4	10608
0.4-0.5	5770
0.5-0.6	4999
0.6-0.7	3331
0.7-0.8	1299
0.8-0.85	126
0.85-0.9	21
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7907	Intermediate Similarity	NPC144258
0.7907	Intermediate Similarity	NPC59453
0.7907	Intermediate Similarity	NPC221758
0.7907	Intermediate Similarity	NPC19849
0.7907	Intermediate Similarity	NPC96095

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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 NPC100297 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	145
0.1-0.2	1328
0.2-0.3	3951
0.3-0.4	2541
0.4-0.5	660
0.5-0.6	244
0.6-0.7	142
0.7-0.8	119
0.8-0.85	21
0.85-0.9	10
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6696	Remote Similarity	NPD5983	Phase 2
0.6696	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD5251	Approved
0.6698	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD4634	Approved

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Structure

CID100297 OpenBabel06191715442D 31 34 0 0 1 0 0 0 0 0999 V2000 -0.1967 5.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 4.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 4.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 3.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 1.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 1.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 5.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6902 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3834 2.9265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5368 0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3828 1.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8457 0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1086 3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5371 1.4632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5667 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 4.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 27 1 6 0 0 0 20 29 2 0 0 0 0 21 10 1 1 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 8 1 6 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 6 0 0 0 24 28 1 6 0 0 0 25 27 1 6 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 3 1 6 0 0 0 28 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46179749
ChEMBL	CHEMBL1689089
ZINC

Physicochemical Properties

Molecular Weight:	428.33
ALogP:	1.9644
MLogP:	4.21
XLogP:	9.294
# Rotatable Bonds:	12
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	31

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