NPASS Natural Product

Natural Product: NPC195647

Natural Product ID:	NPC195647
Common Name:	n.a.
IUPAC Name:
Synonyms:	Triptogelin C-1
Molecular Formula:	C28H36O9
Standard InCHIKey:	BGJHHQRHKDDKIR-OKPVOZINSA-N
Standard InCHI:	InChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(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	Reference
NPO10464	Epipedobates anthonyi	Species	Dendrobatidae	Eukaryota	UNPD*
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	DOI[10.1016/0031-9422(90)85349-K]
NPO14938	Cybister lateralimarginalis	Species	Dytiscidae	Eukaryota	UNPD*
NPO17102	Ocypus olens	Species	Staphylinidae	Eukaryota	UNPD*
NPO19561	Garcinia conrauana	Species	Clusiaceae	Eukaryota	UNPD*
NPO20787	Achyranthes aspera	Species	Amaranthaceae	Eukaryota	UNPD*
NPO21341	Morus macroura	Species	Moraceae	Eukaryota	UNPD*
NPO21610	Laurencia rigida	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO21776	Sesbania grandiflora	Species	Fabaceae	Eukaryota	UNPD*
NPO22212	Rhizophora mangle	Species	Rhizophoraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3
Others	12

Activity Type	# Activity
Cell Line	4
Others	11

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	34.2	%	8350085
NPT2	Others	Unspecified	Activity	=	65.9	%	8350085
NPT2	Others	Unspecified	Activity	=	92.9	%	8350085
NPT2	Others	Unspecified	Activity	=	100	%	8350085
NPT2	Others	Unspecified	IC50	=	41300	nM	10346948
NPT2	Others	Unspecified	IC50	=	34800	nM	10346948
NPT2	Others	Unspecified	IC50	=	400	nM	10346948
NPT2	Others	Unspecified	Ratio IC50	=	87		10346948
NPT2	Others	Unspecified	Ratio IC50	=	8.3		10346948
NPT2	Others	Unspecified	Ratio IC50	=	2.3		10346948

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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 NPC195647 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	227
0.1-0.2	912
0.2-0.3	1548
0.3-0.4	3032
0.4-0.5	5632
0.5-0.6	7965
0.6-0.7	9630
0.7-0.8	1516
0.8-0.85	198
0.85-0.9	112
0.9-0.95	78
0.95-1	39

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Similarity Score	Similarity Level	Natural Product ID
0.8621	High Similarity	NPC133430
0.8623	High Similarity	NPC472395
0.8623	High Similarity	NPC472371
0.8626	High Similarity	NPC125053
0.8626	High Similarity	NPC114927

Showing 1 to 5 of 200 entries

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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 NPC195647 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	757
0.2-0.3	1278
0.3-0.4	2532
0.4-0.5	2404
0.5-0.6	1393
0.6-0.7	507
0.7-0.8	56
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6522	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD3749	Approved
0.6528	Remote Similarity	NPD5585	Approved
0.6528	Remote Similarity	NPD8404	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID195647 OpenBabel06191715582D 37 40 0 0 1 0 0 0 0 0999 V2000 -0.4486 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -3.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -1.4896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3798 -3.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 1.5318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0209 -1.9712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0667 0.4717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0976 0.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2989 -1.0698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8272 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7376 -0.5881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0133 -4.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 2.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -2.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 0.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 0.4717 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 28 1 1 0 0 0 16 29 2 0 0 0 0 16 33 1 0 0 0 0 17 30 2 0 0 0 0 17 34 1 0 0 0 0 18 31 2 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 20 14 1 6 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 1 0 0 0 22 27 1 6 0 0 0 22 36 1 0 0 0 0 23 28 1 1 0 0 0 23 34 1 0 0 0 0 24 27 1 1 0 0 0 24 35 1 0 0 0 0 25 32 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 1 0 0 0 28 37 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10459206
ChEMBL	CHEMBL521803
ZINC

Physicochemical Properties

Molecular Weight:	516.24
ALogP:	0.2295
MLogP:	3.55
XLogP:	5.546
# Rotatable Bonds:	16
Polar Surface Area:	114.43
# H-Bond Aceptor:	9
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	37

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