NPASS Natural Product

Natural Product: NPC328141

Natural Product ID:	NPC328141
Common Name:	Hyrtial
IUPAC Name:	[(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
Synonyms:	Hyrtial
Molecular Formula:	C26H40O3
Standard InCHIKey:	PTMXVTMFEPDKJQ-GAZMYWJLSA-N
Standard InCHI:	InChI=1S/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1
Canonical SMILES:	O=CC1=CC[C@@H]2[C@](C1)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30702	Calanus helgolandicus	Species	Calanidae	Eukaryota				PMID[25518943]
NPO30702	Calanus helgolandicus	Species	Calanidae	Eukaryota				PMID[26364855]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	43	%	3572416

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Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC328141 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	155
0.1-0.2	901
0.2-0.3	3131
0.3-0.4	7454
0.4-0.5	8723
0.5-0.6	4652
0.6-0.7	3944
0.7-0.8	1712
0.8-0.85	188
0.85-0.9	23
0.9-0.95	4
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8039	Intermediate Similarity	NPC112457
0.8041	Intermediate Similarity	NPC475876
0.8041	Intermediate Similarity	NPC188833
0.8041	Intermediate Similarity	NPC176845
0.8043	Intermediate Similarity	NPC80335

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC328141 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	1395
0.2-0.3	3709
0.3-0.4	2525
0.4-0.5	865
0.5-0.6	243
0.6-0.7	145
0.7-0.8	95
0.8-0.85	10
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6538	Remote Similarity	NPD4629	Approved
0.6538	Remote Similarity	NPD5210	Approved
0.6545	Remote Similarity	NPD6614	Approved
0.6559	Remote Similarity	NPD6117	Approved
0.6562	Remote Similarity	NPD8028	Phase 2

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Structure

CID328141 OpenBabel06191716202D 29 32 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.8660 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 4.3301 -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 -0.8660 -1.5000 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 4.3301 -2.5000 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 -2.5000 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 0.5000 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 1.7321 2.0000 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 2.5981 -2.5000 0.0000 C 0 0 1 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 1.7321 -1.0000 0.0000 C 0 0 2 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 21 24 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 6 0 0 0 22 29 1 0 0 0 0 24 4 1 6 0 0 0 25 5 1 6 0 0 0 26 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	126946
ChEMBL	CHEMBL521070
ZINC

Physicochemical Properties

Molecular Weight:	400.30
ALogP:	2.2153
MLogP:	3.99
XLogP:	8.404
# Rotatable Bonds:	9
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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