NPASS Natural Product

Natural Product: NPC225419

Natural Product ID:	NPC225419
Common Name:	14-Methoxytajixanthone
IUPAC Name:	(1R,2S)-8-[(S)-[(2S)-3,3-dimethyloxiran-2-yl]-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
Synonyms:	14-Methoxytajixanthone
Molecular Formula:	C26H28O7
Standard InCHIKey:	GHOFXWXPHPERFR-HYWGBUEBSA-N
Standard InCHI:	InChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3/t14-,20-,24+,25+/m1/s1
Canonical SMILES:	CO[C@H]([C@@H]1OC1(C)C)c1ccc(c2c1oc1cc(C)c3c(c1c2=O)[C@H](O)[C@H](CO3)C(=C)C)O
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
NPO30016	Emericella rugulosa	Species	Aspergillaceae	Eukaryota				PMID[19627125]
NPO33058	emericella sp.	Species	Aspergillaceae	Eukaryota				PMID[19013822]

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Biological Activity

Activity Type	# Activity
IC50	1
Kd	1
Ki	2

Activity Type	# Activity
Individual Protein	2
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1621	Individual Protein	Calmodulin	Homo sapiens	Ki	=	25380	nM	15497935
NPT1621	Individual Protein	Calmodulin	Homo sapiens	IC50	=	5540	nM	15387665
NPT2	Others	Unspecified		Ki	=	26.9	nM	24571273
NPT2	Others	Unspecified		Kd	=	23.1	nM	19029321

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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 NPC225419 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	334
0.1-0.2	1189
0.2-0.3	2209
0.3-0.4	5060
0.4-0.5	7436
0.5-0.6	3456
0.6-0.7	3668
0.7-0.8	4229
0.8-0.85	2264
0.85-0.9	977
0.9-0.95	65
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8854	High Similarity	NPC473132
0.8854	High Similarity	NPC24136
0.8854	High Similarity	NPC187282
0.8855	High Similarity	NPC235610
0.8855	High Similarity	NPC178851

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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 NPC225419 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	341
0.1-0.2	889
0.2-0.3	1553
0.3-0.4	2590
0.4-0.5	1979
0.5-0.6	1119
0.6-0.7	480
0.7-0.8	162
0.8-0.85	41
0.85-0.9	7
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7048	Intermediate Similarity	NPD8059	Phase 3
0.7048	Intermediate Similarity	NPD230	Phase 1
0.7049	Intermediate Similarity	NPD2403	Approved
0.7059	Intermediate Similarity	NPD6674	Discontinued
0.7069	Intermediate Similarity	NPD6980	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC225419 OpenBabel07101719132D 33 37 0 0 1 0 0 0 0 0999 V2000 -8.2942 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 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 -3.9641 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 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 11 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 11 1 1 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 28 1 6 0 0 0 21 29 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25211345
ChEMBL	CHEMBL515370
ZINC

Physicochemical Properties

Molecular Weight:	452.18
ALogP:	0.2458
MLogP:	3.55
XLogP:	1.981
# Rotatable Bonds:	11
Polar Surface Area:	97.75
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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