NPASS Natural Product

Natural Product: NPC474004

Natural Product ID:	NPC474004
Common Name:	15-Chlorotajixanthone Hydrate
IUPAC Name:	(1R,2S)-8-[(2S)-2-chloro-3-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one;hydrate
Synonyms:	15-Chlorotajixanthone Hydrate
Molecular Formula:	C25H27ClO6.H2O
Standard InCHIKey:	FTKJGBFCWTZCCQ-OKLLSCIYSA-N
Standard InCHI:	InChI=1S/C25H27ClO6.H2O/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)28)22(29)18-15(27)7-6-13(24(18)32-16)9-17(26)25(4,5)30;/h6-8,14,17,21,27-28,30H,1,9-10H2,2-5H3;1H2/t14-,17+,21-;/m1./s1
Canonical SMILES:	CC(=C)[C@H]1COc2c([C@@H]1O)c1c(cc2C)oc2c(c1=O)c(O)ccc2C[C@@H](C(O)(C)C)Cl.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
NPO33058	emericella sp.	Species	Aspergillaceae	Eukaryota				PMID[19013822]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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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	IC50	=	9590	nM	8254346

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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 NPC474004 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	340
0.1-0.2	1244
0.2-0.3	2371
0.3-0.4	5819
0.4-0.5	7579
0.5-0.6	2947
0.6-0.7	4463
0.7-0.8	4826
0.8-0.85	1199
0.85-0.9	96
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8395	Intermediate Similarity	NPC54577
0.84	Intermediate Similarity	NPC475246
0.8402	Intermediate Similarity	NPC475883
0.8402	Intermediate Similarity	NPC66288
0.8402	Intermediate Similarity	NPC472632

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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 NPC474004 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	321
0.1-0.2	940
0.2-0.3	1511
0.3-0.4	2645
0.4-0.5	2035
0.5-0.6	1106
0.6-0.7	439
0.7-0.8	154
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6867	Remote Similarity	NPD6832	Phase 2
0.6867	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6784	Approved
0.6875	Remote Similarity	NPD1651	Approved
0.6875	Remote Similarity	NPD6785	Approved

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Structure

NPC474004 OpenBabel07101719132D 32 35 0 0 1 0 0 0 0 0999 V2000 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 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 25 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44581697
ChEMBL	CHEMBL458017
ZINC

Physicochemical Properties

Molecular Weight:	458.15
ALogP:	0.8485
MLogP:	3.44
XLogP:	2.785
# Rotatable Bonds:	12
Polar Surface Area:	96.22
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	32

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