NPASS drugs

Drug Information

Drug ID:	NPD7184
Drug Name:
Molecular Formula:	C29H28O9
Canonical SMILES:	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCC(=O)O)OC
Standard InCHI:	InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
Standard InCHIKey:	UUAVCCWBNUITBB-UPRLRBBYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7184

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	284
0.1-0.2	1156
0.2-0.3	2226
0.3-0.4	4793
0.4-0.5	7525
0.5-0.6	3871
0.6-0.7	4412
0.7-0.8	6172
0.8-0.85	397
0.85-0.9	54
0.9-0.95	0
0.95-1	0

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	0.8922	NPC107739
High Similarity	0.8869	NPC23593
High Similarity	0.8869	NPC263955
High Similarity	0.882	NPC181168
High Similarity	0.882	NPC163527
High Similarity	0.882	NPC115281
High Similarity	0.8817	NPC29587
High Similarity	0.8765	NPC236089
High Similarity	0.875	NPC273578
High Similarity	0.8734	NPC149505

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Drug Structure

NPD7184 OpenBabel08211711362D 40 44 0 0 1 0 0 0 0 0999 V2000 1.8894 6.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 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 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 3.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 35 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 16 1 1 0 0 0 26 28 1 0 0 0 0 27 20 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000323
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108002
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.17
ALogP	-1.7169
MLogP	3.66
XLogP	4.469
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	120.75
RO5 Violation	0