NPASS Natural Product

Natural Product: NPC3032

Natural Product ID:	NPC3032
Common Name:	12Alpha-Acetoxy-16Beta-Hydroxy-20,24-Dimethyl-24-Oxoscalaran-25-Al
IUPAC Name:	[(1S,4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
Synonyms:
Molecular Formula:	C29H46O5
Standard InCHIKey:	WVRSKIZLQKFGLC-WJGOXMNSSA-N
Standard InCHI:	InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+/m0/s1
Canonical SMILES:	O=C[C@H]1[C@H](C(=O)C)[C@@H](O)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10944	Mantella baroni	Species	Mantellidae	Eukaryota	UNPD*
NPO11328	Juniperus chinensis	Species	Cupressaceae	Eukaryota	UNPD*
NPO12364	Polyides rotundus	Species	Polyideaceae	Eukaryota	UNPD*
NPO12586	Tapirira guianensis	Species	Anacardiaceae	Eukaryota	UNPD*
NPO12708	Rothia indica	Species	Fabaceae	Eukaryota	UNPD*
NPO12931	Carex pumila	Species	Cyperaceae	Eukaryota	UNPD*
NPO13038	Fomes hartigii	Species	Coriolaceae	Eukaryota	UNPD*
NPO22505	Bombax ceiba	Species	Malvaceae	Eukaryota	UNPD*
NPO2431	Penicilliopsis zonata	Species	Aspergillaceae	Eukaryota	UNPD*
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	UNPD*

Showing 1 to 10 of 24 entries

Previous1 2 3Next

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	3

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	0.1	ug/ml	1431942
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.1	ug/ml	1431942
NPT91	Cell Line	KB	Homo sapiens	Inhibition	=	30	%	12502324

Showing 1 to 3 of 3 entries

Previous1Next

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 NPC3032 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	249
0.1-0.2	1874
0.2-0.3	5089
0.3-0.4	9907
0.4-0.5	5981
0.5-0.6	4169
0.6-0.7	2869
0.7-0.8	687
0.8-0.85	47
0.85-0.9	5
0.9-0.95	4
0.95-1	8

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7609	Intermediate Similarity	NPC80700
0.7609	Intermediate Similarity	NPC476717
0.7609	Intermediate Similarity	NPC472272
0.7609	Intermediate Similarity	NPC477441
0.7614	Intermediate Similarity	NPC220379

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC3032 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	3037
0.2-0.3	3579
0.3-0.4	1372
0.4-0.5	466
0.5-0.6	255
0.6-0.7	96
0.7-0.8	21
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5638	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.5664	Remote Similarity	NPD8276	Approved
0.5664	Remote Similarity	NPD5174	Approved
0.5664	Remote Similarity	NPD4754	Approved
0.5664	Remote Similarity	NPD8275	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID3032 OpenBabel06191715322D 34 37 0 0 1 0 0 0 0 0999 V2000 -3.9124 4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 30 2 0 0 0 0 17 31 2 0 0 0 0 18 32 2 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 6 0 0 0 20 25 1 0 0 0 0 20 33 1 6 0 0 0 21 26 1 6 0 0 0 21 27 1 0 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 0 0 0 0 24 29 1 1 0 0 0 24 34 1 0 0 0 0 25 17 1 1 0 0 0 26 4 1 1 0 0 0 27 5 1 6 0 0 0 28 6 1 6 0 0 0 29 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11102826
ChEMBL	CHEMBL465656
ZINC

Physicochemical Properties

Molecular Weight:	474.33
ALogP:	0.291
MLogP:	4.1
XLogP:	8.139
# Rotatable Bonds:	13
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	34

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs