NPASS drugs

Drug Information

Drug ID:	NPD7410
Drug Name:
Molecular Formula:	C30H28O8
Canonical SMILES:	O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1
Standard InCHI:	"InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+"
Standard InCHIKey:	DEZFNHCVIZBHBI-ZHACJKMWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7410

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	111760
0.1-0.2	92180
0.2-0.3	6867
0.3-0.4	770
0.4-0.5	115
0.5-0.6	29
0.6-0.7	6
0.7-0.8	2
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	4

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC278175
High Similarity	1.0	NPC257236
High Similarity	1.0	NPC494926
High Similarity	1.0	NPC602625
High Similarity	0.8571	NPC277682
High Similarity	0.8571	NPC509916
Intermediate Similarity	0.8154	NPC157100
Intermediate Similarity	0.8154	NPC562483
Intermediate Similarity	0.7966	NPC209397
Intermediate Similarity	0.7966	NPC531942
Remote Similarity	0.6769	NPC56941
Remote Similarity	0.6769	NPC119959
Remote Similarity	0.6769	NPC527005
Remote Similarity	0.6562	NPC518310
Remote Similarity	0.6324	NPC53652
Remote Similarity	0.6324	NPC320339
Remote Similarity	0.5844	NPC185201
Remote Similarity	0.5844	NPC483809
Remote Similarity	0.5733	NPC483812
Remote Similarity	0.5733	NPC492117
Remote Similarity	0.5652	NPC542009
Remote Similarity	0.5588	NPC11561
Remote Similarity	0.5588	NPC528271
Remote Similarity	0.557	NPC205511
Remote Similarity	0.5517	NPC293944
Remote Similarity	0.5507	NPC248995
Remote Similarity	0.5507	NPC560849
Remote Similarity	0.5469	NPC156092
Remote Similarity	0.5469	NPC547251
Remote Similarity	0.5417	NPC91494
Remote Similarity	0.5417	NPC561841
Remote Similarity	0.5375	NPC483810
Remote Similarity	0.5375	NPC298759
Remote Similarity	0.5362	NPC214034
Remote Similarity	0.5362	NPC503288
Remote Similarity	0.5362	NPC539373
Remote Similarity	0.5294	NPC305355
Remote Similarity	0.5294	NPC595701
Remote Similarity	0.5294	NPC602728
Remote Similarity	0.5278	NPC106574
Remote Similarity	0.5205	NPC240305
Remote Similarity	0.5147	NPC42607
Remote Similarity	0.5143	NPC226182
Remote Similarity	0.5143	NPC507462
Remote Similarity	0.5067	NPC272844

Drug Structure

NPD7410 OpenBabel08211712022D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.9332 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4760 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6284 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6284 -2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6284 0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 0.0000 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 -4.2380 1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6284 1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -3.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -2.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 0.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 31 2 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 27 2 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 23 1 0 0 0 0 21 32 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000101
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5281847
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.18
ALogP	-0.4521
MLogP	3.88
XLogP	5.124
HDA	2
HBD	5
Rotatable Bonds	15
TPSA	144.52
RO5 Violation	1