NPASS drugs

Drug Information

Drug ID:	NPD7285
Drug Name:
Molecular Formula:	C29H38O4
Canonical SMILES:	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C
Standard InCHI:	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Standard InCHIKey:	KQJSQWZMSAGSHN-JJWQIEBTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7285

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	134
0.1-0.2	752
0.2-0.3	2809
0.3-0.4	7840
0.4-0.5	9533
0.5-0.6	5272
0.6-0.7	3418
0.7-0.8	991
0.8-0.85	102
0.85-0.9	28
0.9-0.95	7
0.95-1	4

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	NPC112454
High Similarity	0.9765	NPC470036
High Similarity	0.9765	NPC174167
High Similarity	0.9651	NPC263780
High Similarity	0.9432	NPC777
High Similarity	0.9302	NPC68148
High Similarity	0.9302	NPC65615
High Similarity	0.9048	NPC53733
High Similarity	0.9048	NPC105803
High Similarity	0.9036	NPC475863

Showing 1 to 10 of 200 entries

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Drug Structure

NPD7285 OpenBabel08211711362D 35 39 0 0 1 0 0 0 0 0999 V2000 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 5 28 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 30 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 6 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 2 1 1 0 0 0 26 3 1 1 0 0 0 27 4 1 1 0 0 0 28 29 1 1 0 0 0 29 6 1 6 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000028
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122724
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.28
ALogP	2.4831
MLogP	4.21
XLogP	7.98
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	1