NPASS Natural Product

Natural Product: NPC470265

Natural Product ID:	NPC470265
Common Name:	n.a.
IUPAC Name:
Synonyms:	11 Beta-Hydroxywithaferin A
Molecular Formula:	C28H38O8
Standard InCHIKey:	WDCJNXFCMQFKHJ-VAPFTTHESA-N
Standard InCHI:	InChI=1S/C28H38O8/c1-13-8-20(35-25(34)16(13)11-29)14(2)17-4-5-18-15-9-23-28(36-23)22(33)7-6-21(32)27(28,12-30)24(15)19(31)10-26(17,18)3/h6-7,14-15,17-20,22-24,29-31,33H,4-5,8-12H2,1-3H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1
Canonical SMILES:	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C=C[C@@H]3O)O2)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
NPO14874	Physalis longifolia	Species	Solanaceae	Eukaryota	Aerial parts			PMID[22098611]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT169	Cell Line	B16-F10	Mus musculus	IC50	=	490	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	IC50	=	3000	nM	Open TG-GATES in vivo data: Pathology
NPT2	Others	Unspecified		IC50	=	770	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	2600	nM	16643022
NPT2	Others	Unspecified		IC50	=	3600	nM	18077425

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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 NPC470265 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	180
0.1-0.2	880
0.2-0.3	2468
0.3-0.4	4300
0.4-0.5	7106
0.5-0.6	7656
0.6-0.7	4525
0.7-0.8	3286
0.8-0.85	362
0.85-0.9	85
0.9-0.95	31
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.8293	Intermediate Similarity	NPC265557
0.8305	Intermediate Similarity	NPC320118
0.8305	Intermediate Similarity	NPC159333
0.8306	Intermediate Similarity	NPC15095
0.8319	Intermediate Similarity	NPC478057

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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 NPC470265 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	1314
0.2-0.3	3230
0.3-0.4	2787
0.4-0.5	933
0.5-0.6	391
0.6-0.7	187
0.7-0.8	129
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6638	Remote Similarity	NPD7524	Approved
0.6641	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD5169	Approved
0.6641	Remote Similarity	NPD5135	Approved
0.6643	Remote Similarity	NPD6845	Suspended

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Structure

NPC470265 OpenBabel07101718312D 36 41 0 0 1 0 0 0 0 0999 V2000 -6.9824 -3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 -5.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -3.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5857 -5.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3292 -4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -4.6467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6908 -1.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6309 -5.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -3.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5362 -2.4405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 -3.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7211 -4.8497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8454 -2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8454 -2.4405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9777 -5.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -3.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8874 -6.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -3.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -3.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2793 -6.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -5.7781 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 13 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 27 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 14 2 1 6 0 0 0 14 17 1 0 0 0 0 15 9 1 6 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 1 0 0 0 18 26 1 1 0 0 0 19 24 1 0 0 0 0 19 31 1 1 0 0 0 20 14 1 6 0 0 0 20 35 1 0 0 0 0 21 27 1 0 0 0 0 21 32 2 0 0 0 0 22 28 1 1 0 0 0 22 33 1 0 0 0 0 23 28 1 6 0 0 0 23 36 1 0 0 0 0 24 27 1 1 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 3 1 1 0 0 0 27 28 1 1 0 0 0 28 36 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	56649372
ChEMBL	CHEMBL1934455
ZINC

Physicochemical Properties

Molecular Weight:	502.26
ALogP:	-1.2154
MLogP:	3.66
XLogP:	1.621
# Rotatable Bonds:	11
Polar Surface Area:	136.82
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	36

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