NPASS drugs

Drug Information

Drug ID:	NPD7525
Drug Name:	Hemomex I
Molecular Formula:	C30H52O4
Canonical SMILES:	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C
Standard InCHI:	InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1
Standard InCHIKey:	SHCBCKBYTHZQGZ-CJPZEJHVSA-N
Max Developmental Stage:	Registered
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7525

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	103
0.1-0.2	877
0.2-0.3	3529
0.3-0.4	10718
0.4-0.5	6426
0.5-0.6	3534
0.6-0.7	3610
0.7-0.8	1649
0.8-0.85	231
0.85-0.9	172
0.9-0.95	30
0.95-1	11

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	NPC236237
High Similarity	1.0	NPC102253
High Similarity	1.0	NPC322313
High Similarity	0.9865	NPC273410
High Similarity	0.9865	NPC80530
High Similarity	0.973	NPC244385
High Similarity	0.973	NPC167037
High Similarity	0.973	NPC285761
High Similarity	0.973	NPC6978
High Similarity	0.973	NPC138621

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Drug Structure

NPD7525 OpenBabel08211712022D 38 41 0 0 1 0 0 0 0 0999 V2000 0.7303 -3.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -4.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -3.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -1.9093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 1.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8271 -0.4775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3071 0.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8271 -1.4319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6541 0.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4806 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8271 -0.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6545 -2.8633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 -2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -2.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -3.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -2.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 30 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 19 24 1 0 0 0 0 19 30 1 1 0 0 0 20 24 1 0 0 0 0 20 31 1 1 0 0 0 21 25 1 0 0 0 0 21 32 1 6 0 0 0 22 27 1 1 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 1 0 0 0 24 28 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 1 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 8 1 1 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007322
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.39
ALogP	1.7686
MLogP	4.32
XLogP	6.089
HDA	4
HBD	4
Rotatable Bonds	16
TPSA	80.92
RO5 Violation	1