NPASS drugs

Drug Information

Drug ID:	NPD7507
Drug Name:	Peruvoside
Molecular Formula:	C30H44O9
Canonical SMILES:	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C
Standard InCHI:	InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1
Standard InCHIKey:	PMTSPAGBAFCORP-HBUONDEYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7507

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	186
0.1-0.2	1016
0.2-0.3	2889
0.3-0.4	4922
0.4-0.5	8669
0.5-0.6	5807
0.6-0.7	4317
0.7-0.8	2592
0.8-0.85	321
0.85-0.9	73
0.9-0.95	41
0.95-1	57

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	NPC250556
High Similarity	1.0	NPC469750
High Similarity	0.9914	NPC471356
High Similarity	0.9914	NPC179412
High Similarity	0.9826	NPC27363
High Similarity	0.9746	NPC70542
High Similarity	0.9746	NPC10823
High Similarity	0.9746	NPC180079
High Similarity	0.9746	NPC329986
High Similarity	0.9746	NPC86159

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Drug Structure

NPD7507 OpenBabel08211712022D 42 47 0 0 1 0 0 0 0 0999 V2000 6.1656 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1784 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -1.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 0.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8535 2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -1.4758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2619 -1.4753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8530 1.4757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7051 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8527 -0.4919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0208 4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 0.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7809 -1.6115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5117 -0.9527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8450 -1.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5577 -0.4915 0.0000 C 0 0 1 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 3.4931 0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 5.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 0.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9861 -2.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 3.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -0.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8323 1.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9220 -2.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 31 2 0 0 0 0 16 1 1 1 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 18 29 1 1 0 0 0 19 39 1 6 0 0 0 20 28 1 6 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 1 0 0 0 23 32 2 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 6 0 0 0 26 36 1 1 0 0 0 27 38 1 0 0 0 0 27 39 1 6 0 0 0 28 30 1 6 0 0 0 29 15 1 6 0 0 0 30 35 1 6 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	548.30
ALogP	-1.7053
MLogP	3.77
XLogP	1.494
HDA	9
HBD	3
Rotatable Bonds	11
TPSA	131.75
RO5 Violation	0