NPASS Natural Product

Natural Product: NPC137657

Natural Product ID:	NPC137657
Common Name:	Elaeocarpucin D
IUPAC Name:
Synonyms:	Elaeocarpucin D
Molecular Formula:	C30H44O5
Standard InCHIKey:	XUMSZWVXRFLQPC-MCSCLXEZSA-N
Standard InCHI:	InChI=1S/C30H44O5/c1-16(2)24(33)19-14-29(7,34)25-20(35-19)13-27(5)21-11-9-17-18(10-12-22(31)26(17,3)4)30(21,8)23(32)15-28(25,27)6/h9,18-22,25,31,34H,1,10-15H2,2-8H3/t18-,19-,20-,21+,22+,25+,27+,28-,29+,30+/m1/s1
Canonical SMILES:	CC(=C)C(=O)[C@@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@](C1)(C)O)(C)CC(=O)[C@@]1([C@H]3CC=C2[C@H]1CC[C@@H](C2(C)C)O)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
NPO32449	eleaocarpus chinensis	Species	NA	NA				PMID[22239601]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	5600	nM	12713407

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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 NPC137657 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	147
0.1-0.2	851
0.2-0.3	3010
0.3-0.4	6656
0.4-0.5	9133
0.5-0.6	4397
0.6-0.7	4264
0.7-0.8	2216
0.8-0.85	189
0.85-0.9	24
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8019	Intermediate Similarity	NPC236390
0.8019	Intermediate Similarity	NPC140723
0.8019	Intermediate Similarity	NPC275583
0.8019	Intermediate Similarity	NPC470839
0.802	Intermediate Similarity	NPC474807

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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 NPC137657 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	1293
0.2-0.3	3755
0.3-0.4	2660
0.4-0.5	780
0.5-0.6	174
0.6-0.7	166
0.7-0.8	104
0.8-0.85	38
0.85-0.9	41
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6822	Remote Similarity	NPD4096	Approved
0.6857	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD6435	Approved
0.6875	Remote Similarity	NPD4243	Approved
0.6887	Remote Similarity	NPD7285	Clinical (unspecified phase)

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Structure

NPC137657 OpenBabel07101719132D 35 39 0 0 1 0 0 0 0 0999 V2000 -3.7536 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 1.6407 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 0.4067 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 1.6293 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 -3.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 1.3271 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 -4.3414 1.5361 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 2 0 0 0 0 0 0 0 0 0 -2.9401 0.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 1 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 -3.9346 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 1 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 0.0000 -1.0000 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 -1.3578 1.2226 0.0000 C 0 0 2 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 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -0.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 2.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -0.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 16 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 30 1 6 0 0 0 19 24 1 1 0 0 0 19 35 1 0 0 0 0 20 13 1 1 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 27 1 1 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 6 0 0 0 23 30 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 25 28 1 6 0 0 0 25 29 1 0 0 0 0 27 28 1 1 0 0 0 28 6 1 6 0 0 0 29 7 1 1 0 0 0 29 34 1 0 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57379697
ChEMBL	CHEMBL2023379
ZINC

Physicochemical Properties

Molecular Weight:	484.32
ALogP:	1.538
MLogP:	4.21
XLogP:	2.961
# Rotatable Bonds:	11
Polar Surface Area:	83.83
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	35

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