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 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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	285
0.1-0.2	1279
0.2-0.3	2405
0.3-0.4	6413
0.4-0.5	6892
0.5-0.6	2656
0.6-0.7	4636
0.7-0.8	3491
0.8-0.85	1569
0.85-0.9	854
0.9-0.95	381
0.95-1	29

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC257236
High Similarity	1.0	NPC278175
High Similarity	0.9643	NPC38219
High Similarity	0.964	NPC205006
High Similarity	0.964	NPC14871
High Similarity	0.964	NPC147688
High Similarity	0.964	NPC156590
High Similarity	0.964	NPC64908
High Similarity	0.964	NPC118840
High Similarity	0.9571	NPC11561

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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