NPASS Natural Product

Natural Product: NPC148977

Natural Product ID:	NPC148977
Common Name:	Conchitriol
IUPAC Name:
Synonyms:	Conchitriol
Molecular Formula:	C20H32O3
Standard InCHIKey:	AQCWXXFWDZMZFD-XDKCKUNGSA-N
Standard InCHI:	InChI=1S/C20H32O3/c1-17(2)5-4-6-18(3)13(17)9-16(23)20-8-7-19(11-20,12-21)15(22)10-14(18)20/h7-8,13-16,21-23H,4-6,9-12H2,1-3H3/t13-,14+,15-,16+,18-,19+,20+/m1/s1
Canonical SMILES:	OC[C@]12C=C[C@@]3(C1)[C@@H](O)C[C@H]1[C@@]([C@@H]3C[C@H]2O)(C)CCCC1(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
NPO12892	Sideritis spp.	Species	Lamiaceae	Eukaryota				PMID[23675610]
NPO22074	Sideritis sp.	Species	Lamiaceae	Eukaryota				PMID[23046382]

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Biological Activity

Activity Type	# Activity
Others	38

Activity Type	# Activity
Cell Line	8
Others	30

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	0.91	nmol	10924160
NPT2	Others	Unspecified	Activity	=	90	%	9873424
NPT2	Others	Unspecified	Activity	<	10	%	9873424
NPT2	Others	Unspecified	Activity	=	17.4	IU	22472691
NPT2	Others	Unspecified	Activity	=	18.8	IU	22472691
NPT2	Others	Unspecified	Activity	=	15	IU	23566521
NPT2	Others	Unspecified	Activity	=	0.87	nmol	11473423
NPT2	Others	Unspecified	Activity	=	18	nmol	11473423
NPT2	Others	Unspecified	Activity	=	19.8	nmol	25211145
NPT2	Others	Unspecified	Activity	=	1.48	nM	20498317

Showing 1 to 10 of 37 entries

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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 NPC148977 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	96
0.1-0.2	888
0.2-0.3	3456
0.3-0.4	10017
0.4-0.5	7661
0.5-0.6	4077
0.6-0.7	3435
0.7-0.8	1043
0.8-0.85	189
0.85-0.9	25
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8023	Intermediate Similarity	NPC101886
0.8023	Intermediate Similarity	NPC470361
0.8023	Intermediate Similarity	NPC105495
0.8023	Intermediate Similarity	NPC138974
0.8025	Intermediate Similarity	NPC209944

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 NPC148977 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	128
0.1-0.2	1360
0.2-0.3	4073
0.3-0.4	2449
0.4-0.5	708
0.5-0.6	224
0.6-0.7	169
0.7-0.8	46
0.8-0.85	4
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
0.6053	Remote Similarity	NPD8378	Approved
0.6064	Remote Similarity	NPD1696	Phase 3
0.6071	Remote Similarity	NPD5360	Phase 3
0.6071	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD4061	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC148977 OpenBabel07101719242D 23 26 0 0 1 0 0 0 0 0999 V2000 -2.3997 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6182 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2172 1.6034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0108 -0.7200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8868 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 0.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 2 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 2.0411 2.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 2.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -1.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 18 1 6 0 0 0 14 20 1 0 0 0 0 15 19 1 1 0 0 0 15 22 1 0 0 0 0 16 20 1 1 0 0 0 16 23 1 0 0 0 0 18 3 1 6 0 0 0 19 12 1 6 0 0 0 20 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	71462730
ChEMBL	CHEMBL2180483
ZINC

Physicochemical Properties

Molecular Weight:	320.24
ALogP:	-0.0131
MLogP:	3.33
XLogP:	3.935
# Rotatable Bonds:	7
Polar Surface Area:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	23

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