NPASS Natural Product

Natural Product: NPC209592

Natural Product ID:	NPC209592
Common Name:	n.a.
IUPAC Name:
Synonyms:	10,13-Dibenzoyltaxacustin
Molecular Formula:	C42H48O14
Standard InCHIKey:	HABDCYTZKFMLRY-QSXVJOPHSA-N
Standard InCHI:	InChI=1S/C42H48O14/c1-22-29(54-37(47)27-15-11-9-12-16-27)20-41(39(6,7)49)32(22)33(55-38(48)28-17-13-10-14-18-28)35(52-24(3)44)40(8)30(51-23(2)43)19-31-42(21-50-31,56-26(5)46)34(40)36(41)53-25(4)45/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34-,35-,36-,40+,41-,42-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@@H]([C@@]2(C)[C@H]([C@@H](C2=C([C@H](C[C@@]12C(O)(C)C)OC(=O)c1ccccc1)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)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
NPO11554	Taxus sumatrana	Species	Taxaceae	Eukaryota	leaves and twigs			PMID[12502326]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	20	ug/ml	22946634
NPT91	Cell Line	KB	Homo sapiens	IC50	=	9.69	ug/ml	22946634

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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 NPC209592 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	218
0.1-0.2	872
0.2-0.3	1708
0.3-0.4	3068
0.4-0.5	5992
0.5-0.6	8212
0.6-0.7	9517
0.7-0.8	954
0.8-0.85	168
0.85-0.9	96
0.9-0.95	76
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.8442	Intermediate Similarity	NPC471102
0.8442	Intermediate Similarity	NPC469399
0.8446	Intermediate Similarity	NPC471107
0.8446	Intermediate Similarity	NPC471100
0.8462	Intermediate Similarity	NPC478125

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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 NPC209592 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	745
0.2-0.3	1400
0.3-0.4	2523
0.4-0.5	2459
0.5-0.6	1354
0.6-0.7	422
0.7-0.8	35
0.8-0.85	0
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
0.6404	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD4807	Approved
0.6405	Remote Similarity	NPD4806	Approved
0.6408	Remote Similarity	NPD1237	Approved
0.641	Remote Similarity	NPD2798	Approved

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Structure

NPC209592 OpenBabel07101719162D 56 61 0 0 1 0 0 0 0 0999 V2000 -3.6262 -3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -2.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 -3.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 -2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -2.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4436 -3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6935 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -4.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -3.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -3.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -3.6010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6771 0.9683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3183 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -1.2790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8385 -0.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5784 -0.3537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6942 -1.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2193 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3528 -2.1513 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 -3.3541 2.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -6.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -3.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 0.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 0.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -2.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -4.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 -1.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -0.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 29 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 50 1 0 0 0 0 22 29 1 0 0 0 0 22 32 2 0 0 0 0 23 43 2 0 0 0 0 23 51 1 0 0 0 0 24 44 2 0 0 0 0 24 52 1 0 0 0 0 25 45 2 0 0 0 0 25 53 1 0 0 0 0 26 46 2 0 0 0 0 26 56 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 54 1 6 0 0 0 30 40 1 1 0 0 0 30 51 1 0 0 0 0 31 42 1 1 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 41 1 0 0 0 0 33 35 1 0 0 0 0 33 55 1 1 0 0 0 34 36 1 0 0 0 0 34 40 1 1 0 0 0 34 42 1 0 0 0 0 35 40 1 6 0 0 0 35 52 1 0 0 0 0 36 41 1 6 0 0 0 36 53 1 0 0 0 0 37 47 2 0 0 0 0 37 54 1 0 0 0 0 38 48 2 0 0 0 0 38 55 1 0 0 0 0 39 49 1 0 0 0 0 40 8 1 1 0 0 0 41 39 1 1 0 0 0 42 56 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	12038773
ChEMBL	CHEMBL447609
ZINC

Physicochemical Properties

Molecular Weight:	776.30
ALogP:	-0.7419
MLogP:	4.54
XLogP:	6.766
# Rotatable Bonds:	24
Polar Surface Area:	187.26
# H-Bond Aceptor:	14
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	56

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Structure MOL file
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