NPASS Natural Product

Natural Product: NPC48599

Natural Product ID:	NPC48599
Common Name:	Taxchinin B
IUPAC Name:
Synonyms:
Molecular Formula:	C44H50O14
Standard InCHIKey:	CDOYUNMEWKKPNW-VGCGTIBDSA-N
Standard InCHI:	InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/m0/s1
Canonical SMILES:	O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C)/C=C/c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10084	Equisetum hyemale	Species	Equisetaceae	Eukaryota	UNPD*
NPO10487	Rosa americana	Species	Rosaceae	Eukaryota	UNPD*
NPO10953	Papaver strigosum	Species	Papaveraceae	Eukaryota	UNPD*
NPO11132	Alangium longiflorum	Species	Cornaceae	Eukaryota	UNPD*
NPO11819	Trichophyton megnini	Species	Arthrodermataceae	Eukaryota	UNPD*
NPO11936	Ptilocaulis walpersi	Species	Axinellidae	Eukaryota	UNPD*
NPO12272	Calceolaria petiolaris	Species	Calceolariaceae	Eukaryota	UNPD*
NPO12615	Athrotaxis selaginoides	Species	Cupressaceae	Eukaryota	UNPD*
NPO15125.1	Taxus wallichiana var. chinensis	Varieties	Taxaceae	Eukaryota	UNPD*
NPO15125.1	Taxus wallichiana var. chinensis	Varieties	Taxaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

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
NPT137	Cell Line	L1210	Mus musculus	IC50	=	3.8	ug/ml	10.1016/S0960-894X(97)00029-2
NPT2	Others	Unspecified		ID50	>	0.1	nM	10.1021/np50099a010

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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 NPC48599 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

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 NPC48599 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

Showing 1 to 5 of 200 entries

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Structure

CID48599 OpenBabel06191715382D 58 63 0 0 1 0 0 0 0 0999 V2000 -3.6866 3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1646 2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8050 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 3.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 5.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 3.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 3.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 5.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 4.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 3.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 2.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 4.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 3.6609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7050 -0.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2396 5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 1.3003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8525 0.4922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6213 0.3596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7058 1.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2445 2.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3753 2.1872 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 -3.4100 -2.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 3.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 2.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 6.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 3.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -1.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 1.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 4.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8848 1.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 0.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 41 1 0 0 0 0 7 41 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 29 2 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 34 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 31 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 52 1 0 0 0 0 24 31 1 0 0 0 0 24 35 2 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 54 1 0 0 0 0 27 47 2 0 0 0 0 27 55 1 0 0 0 0 28 48 2 0 0 0 0 28 58 1 0 0 0 0 30 40 1 0 0 0 0 31 56 1 1 0 0 0 32 42 1 6 0 0 0 32 53 1 0 0 0 0 33 44 1 6 0 0 0 33 52 1 0 0 0 0 34 49 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 36 38 1 0 0 0 0 36 57 1 6 0 0 0 37 39 1 0 0 0 0 37 42 1 6 0 0 0 37 44 1 0 0 0 0 38 42 1 1 0 0 0 38 54 1 0 0 0 0 39 43 1 1 0 0 0 39 55 1 0 0 0 0 40 50 2 0 0 0 0 40 57 1 0 0 0 0 41 51 1 0 0 0 0 42 8 1 6 0 0 0 43 41 1 6 0 0 0 44 58 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	9987911
ChEMBL	CHEMBL338242
ZINC

Physicochemical Properties

Molecular Weight:	802.32
ALogP:	-0.3808
MLogP:	4.76
XLogP:	8.004
# Rotatable Bonds:	25
Polar Surface Area:	187.26
# H-Bond Aceptor:	14
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	58

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