Natural Product: NPC472865

Natural Product ID:  NPC472865
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H44O6
Standard InCHIKey:  ZFHFPJFDGITNFX-BMEWFBCLSA-N
Standard InCHI:  InChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,17,20,22,24H,3,8-9,11-16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,22+,24+,29+,30-/m1/s1
Canonical SMILES:  OC(=O)C[C@]1(C)C2=C(CC[C@H]1C(C(=O)O)(C)C)[C@]1([C@@H](C2)C(=C)[C@H](CC1)[C@@H](CC/C=C(C(=O)O)/C)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO912 Kadsura coccinea Species Schisandraceae Eukaryota PMID[26214125]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1452 Cell Line C8166 Homo sapiens CC50 > 200000 nM 15568767
NPT2 Others Unspecified Ratio CC50/EC50 > 1.7 15568767
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 120100 nM 18417256

  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 NPC472865 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9747 High Similarity NPC19849
0.9747 High Similarity NPC164577
0.9747 High Similarity NPC472864
0.962 High Similarity NPC97913
0.9506 High Similarity NPC472869
0.9277 High Similarity NPC472870
0.9268 High Similarity NPC186975
0.9259 High Similarity NPC248758
0.9157 High Similarity NPC236618
0.9059 High Similarity NPC472866
0.9048 High Similarity NPC117122
0.8987 High Similarity NPC198240
0.8941 High Similarity NPC66344
0.8941 High Similarity NPC262043
0.8929 High Similarity NPC136948
0.8889 High Similarity NPC477372
0.8861 High Similarity NPC61952
0.8851 High Similarity NPC472871
0.8846 High Similarity NPC476795
0.878 High Similarity NPC472867
0.8736 High Similarity NPC204341
0.8736 High Similarity NPC470113
0.869 High Similarity NPC29447
0.869 High Similarity NPC269638
0.8675 High Similarity NPC49019
0.8667 High Similarity NPC476253
0.8659 High Similarity NPC278459
0.8642 High Similarity NPC477371
0.8625 High Similarity NPC97377
0.859 High Similarity NPC35656
0.8571 High Similarity NPC165064
0.8556 High Similarity NPC472941
0.8556 High Similarity NPC456
0.8554 High Similarity NPC142253
0.8554 High Similarity NPC3511
0.8554 High Similarity NPC133391
0.8554 High Similarity NPC320514
0.8554 High Similarity NPC472239
0.8523 High Similarity NPC474018
0.8523 High Similarity NPC476187
0.8523 High Similarity NPC473986
0.8519 High Similarity NPC169095
0.8519 High Similarity NPC74410
0.8519 High Similarity NPC179028
0.8506 High Similarity NPC214387
0.85 High Similarity NPC180886
0.8488 Intermediate Similarity NPC476409
0.8488 Intermediate Similarity NPC128644
0.8471 Intermediate Similarity NPC8571
0.8462 Intermediate Similarity NPC160817
0.8452 Intermediate Similarity NPC215893
0.8452 Intermediate Similarity NPC310470
0.8452 Intermediate Similarity NPC167103
0.8452 Intermediate Similarity NPC477373
0.8452 Intermediate Similarity NPC470015
0.8452 Intermediate Similarity NPC168188
0.8444 Intermediate Similarity NPC293052
0.8444 Intermediate Similarity NPC476174
0.8434 Intermediate Similarity NPC40228
0.8434 Intermediate Similarity NPC38350
0.8434 Intermediate Similarity NPC201912
0.8434 Intermediate Similarity NPC147066
0.8415 Intermediate Similarity NPC196827
0.8415 Intermediate Similarity NPC274996
0.8415 Intermediate Similarity NPC158846
0.8409 Intermediate Similarity NPC477147
0.8409 Intermediate Similarity NPC477149
0.8391 Intermediate Similarity NPC48107
0.8391 Intermediate Similarity NPC72397
0.8375 Intermediate Similarity NPC472327
0.837 Intermediate Similarity NPC197386
0.837 Intermediate Similarity NPC235464
0.837 Intermediate Similarity NPC471717
0.837 Intermediate Similarity NPC166745
0.8353 Intermediate Similarity NPC87552
0.8353 Intermediate Similarity NPC476038
0.8353 Intermediate Similarity NPC194937
0.8352 Intermediate Similarity NPC29152
0.8333 Intermediate Similarity NPC260956
0.8315 Intermediate Similarity NPC165904
0.8315 Intermediate Similarity NPC179517
0.8295 Intermediate Similarity NPC310236
0.8295 Intermediate Similarity NPC5509
0.8295 Intermediate Similarity NPC174342
0.8293 Intermediate Similarity NPC321514
0.8293 Intermediate Similarity NPC260385
0.8293 Intermediate Similarity NPC280654
0.8293 Intermediate Similarity NPC239098
0.8293 Intermediate Similarity NPC110094
0.8293 Intermediate Similarity NPC275494
0.8293 Intermediate Similarity NPC471409
0.828 Intermediate Similarity NPC476274
0.828 Intermediate Similarity NPC470074
0.828 Intermediate Similarity NPC287833
0.8261 Intermediate Similarity NPC156546
0.8256 Intermediate Similarity NPC94531
0.8256 Intermediate Similarity NPC60350
0.8256 Intermediate Similarity NPC283733
0.8256 Intermediate Similarity NPC123319
0.8256 Intermediate Similarity NPC65661
0.8256 Intermediate Similarity NPC142649
0.8256 Intermediate Similarity NPC311702
0.8242 Intermediate Similarity NPC318282
0.8242 Intermediate Similarity NPC174948
0.8242 Intermediate Similarity NPC469995
0.8242 Intermediate Similarity NPC171395
0.8242 Intermediate Similarity NPC173875
0.8235 Intermediate Similarity NPC83569
0.8235 Intermediate Similarity NPC3856
0.8235 Intermediate Similarity NPC69279
0.8235 Intermediate Similarity NPC279639
0.8222 Intermediate Similarity NPC151722
0.8214 Intermediate Similarity NPC471898
0.8193 Intermediate Similarity NPC199595
0.8193 Intermediate Similarity NPC327674
0.8191 Intermediate Similarity NPC476223
0.8191 Intermediate Similarity NPC472924
0.8191 Intermediate Similarity NPC476240
0.8191 Intermediate Similarity NPC99411
0.8191 Intermediate Similarity NPC118174
0.8191 Intermediate Similarity NPC224720
0.8182 Intermediate Similarity NPC104560
0.8182 Intermediate Similarity NPC193843
0.8182 Intermediate Similarity NPC249889
0.8171 Intermediate Similarity NPC471899
0.8171 Intermediate Similarity NPC107039
0.8171 Intermediate Similarity NPC471897
0.8171 Intermediate Similarity NPC165711
0.8161 Intermediate Similarity NPC194417
0.8152 Intermediate Similarity NPC235053
0.8152 Intermediate Similarity NPC250757
0.8152 Intermediate Similarity NPC301534
0.8152 Intermediate Similarity NPC328371
0.8148 Intermediate Similarity NPC192540
0.8148 Intermediate Similarity NPC476346
0.8148 Intermediate Similarity NPC279666
0.814 Intermediate Similarity NPC178025
0.814 Intermediate Similarity NPC181743
0.814 Intermediate Similarity NPC96095
0.814 Intermediate Similarity NPC16287
0.8132 Intermediate Similarity NPC469406
0.8125 Intermediate Similarity NPC472868
0.8125 Intermediate Similarity NPC109576
0.8125 Intermediate Similarity NPC180015
0.8125 Intermediate Similarity NPC56747
0.8125 Intermediate Similarity NPC130016
0.8118 Intermediate Similarity NPC469806
0.8118 Intermediate Similarity NPC469804
0.8118 Intermediate Similarity NPC469805
0.8118 Intermediate Similarity NPC469799
0.8118 Intermediate Similarity NPC296367
0.8111 Intermediate Similarity NPC473998
0.8105 Intermediate Similarity NPC293753
0.8101 Intermediate Similarity NPC235586
0.8095 Intermediate Similarity NPC271104
0.8095 Intermediate Similarity NPC37038
0.8095 Intermediate Similarity NPC104545
0.809 Intermediate Similarity NPC262858
0.809 Intermediate Similarity NPC168131
0.809 Intermediate Similarity NPC36668
0.809 Intermediate Similarity NPC118011
0.809 Intermediate Similarity NPC146554
0.809 Intermediate Similarity NPC309603
0.809 Intermediate Similarity NPC472240
0.809 Intermediate Similarity NPC123912
0.809 Intermediate Similarity NPC473999
0.8085 Intermediate Similarity NPC471041
0.8085 Intermediate Similarity NPC51370
0.8085 Intermediate Similarity NPC241221
0.8072 Intermediate Similarity NPC59436
0.8068 Intermediate Similarity NPC96496
0.8068 Intermediate Similarity NPC167877
0.8065 Intermediate Similarity NPC253826
0.8065 Intermediate Similarity NPC320306
0.8049 Intermediate Similarity NPC309399
0.8049 Intermediate Similarity NPC19907
0.8049 Intermediate Similarity NPC246445
0.8049 Intermediate Similarity NPC89294
0.8049 Intermediate Similarity NPC69143
0.8046 Intermediate Similarity NPC106416
0.8046 Intermediate Similarity NPC86316
0.8046 Intermediate Similarity NPC474537
0.8046 Intermediate Similarity NPC11711
0.8046 Intermediate Similarity NPC471224
0.8046 Intermediate Similarity NPC473038
0.8046 Intermediate Similarity NPC189311
0.8046 Intermediate Similarity NPC474083
0.8025 Intermediate Similarity NPC251970
0.8025 Intermediate Similarity NPC161923
0.8025 Intermediate Similarity NPC283908
0.8025 Intermediate Similarity NPC241854
0.8025 Intermediate Similarity NPC476046
0.8025 Intermediate Similarity NPC301065
0.8025 Intermediate Similarity NPC103958
0.8025 Intermediate Similarity NPC213223
0.8025 Intermediate Similarity NPC183503
0.8023 Intermediate Similarity NPC472740
0.8023 Intermediate Similarity NPC105803
0.8022 Intermediate Similarity NPC476416
0.8022 Intermediate Similarity NPC214697

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472865 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8085 Intermediate Similarity NPD6404 Discontinued
0.7955 Intermediate Similarity NPD4623 Approved
0.7955 Intermediate Similarity NPD4519 Discontinued
0.7912 Intermediate Similarity NPD5284 Approved
0.7912 Intermediate Similarity NPD5281 Approved
0.7907 Intermediate Similarity NPD4223 Phase 3
0.7907 Intermediate Similarity NPD4221 Approved
0.7907 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7841 Intermediate Similarity NPD5329 Approved
0.7778 Intermediate Similarity NPD5737 Approved
0.7778 Intermediate Similarity NPD6672 Approved
0.7753 Intermediate Similarity NPD5690 Phase 2
0.7727 Intermediate Similarity NPD4197 Approved
0.7692 Intermediate Similarity NPD6904 Approved
0.7692 Intermediate Similarity NPD6080 Approved
0.7692 Intermediate Similarity NPD6673 Approved
0.7684 Intermediate Similarity NPD6084 Phase 2
0.7684 Intermediate Similarity NPD6083 Phase 2
0.7674 Intermediate Similarity NPD4695 Discontinued
0.766 Intermediate Similarity NPD5695 Phase 3
0.7634 Intermediate Similarity NPD6399 Phase 3
0.7556 Intermediate Similarity NPD4688 Approved
0.7556 Intermediate Similarity NPD4138 Approved
0.7556 Intermediate Similarity NPD6409 Approved
0.7556 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD4689 Approved
0.7556 Intermediate Similarity NPD4690 Approved
0.7556 Intermediate Similarity NPD5280 Approved
0.7556 Intermediate Similarity NPD6684 Approved
0.7556 Intermediate Similarity NPD7146 Approved
0.7556 Intermediate Similarity NPD4693 Phase 3
0.7556 Intermediate Similarity NPD7521 Approved
0.7556 Intermediate Similarity NPD7334 Approved
0.7556 Intermediate Similarity NPD5205 Approved
0.7556 Intermediate Similarity NPD4694 Approved
0.7556 Intermediate Similarity NPD5330 Approved
0.7528 Intermediate Similarity NPD3666 Approved
0.7528 Intermediate Similarity NPD3133 Approved
0.7528 Intermediate Similarity NPD3665 Phase 1
0.7528 Intermediate Similarity NPD4786 Approved
0.7527 Intermediate Similarity NPD6079 Approved
0.7527 Intermediate Similarity NPD6050 Approved
0.7527 Intermediate Similarity NPD5693 Phase 1
0.7527 Intermediate Similarity NPD7515 Phase 2
0.75 Intermediate Similarity NPD4753 Phase 2
0.75 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5328 Approved
0.7442 Intermediate Similarity NPD3617 Approved
0.7442 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD5696 Approved
0.7419 Intermediate Similarity NPD5692 Phase 3
0.7391 Intermediate Similarity NPD5208 Approved
0.7391 Intermediate Similarity NPD6903 Approved
0.7391 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD7748 Approved
0.7363 Intermediate Similarity NPD5279 Phase 3
0.7363 Intermediate Similarity NPD3618 Phase 1
0.7363 Intermediate Similarity NPD6098 Approved
0.7356 Intermediate Similarity NPD4195 Approved
0.7347 Intermediate Similarity NPD7640 Approved
0.7347 Intermediate Similarity NPD7639 Approved
0.734 Intermediate Similarity NPD5694 Approved
0.7303 Intermediate Similarity NPD3667 Approved
0.7292 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD4629 Approved
0.7292 Intermediate Similarity NPD5210 Approved
0.7245 Intermediate Similarity NPD7638 Approved
0.7234 Intermediate Similarity NPD5207 Approved
0.7229 Intermediate Similarity NPD4691 Approved
0.7229 Intermediate Similarity NPD4747 Approved
0.7222 Intermediate Similarity NPD5362 Discontinued
0.7216 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD5221 Approved
0.7216 Intermediate Similarity NPD7614 Phase 1
0.7216 Intermediate Similarity NPD5222 Approved
0.72 Intermediate Similarity NPD5211 Phase 2
0.7184 Intermediate Similarity NPD6881 Approved
0.7184 Intermediate Similarity NPD6899 Approved
0.7176 Intermediate Similarity NPD5733 Approved
0.7157 Intermediate Similarity NPD7128 Approved
0.7157 Intermediate Similarity NPD5739 Approved
0.7157 Intermediate Similarity NPD6675 Approved
0.7157 Intermediate Similarity NPD6402 Approved
0.7143 Intermediate Similarity NPD7902 Approved
0.7143 Intermediate Similarity NPD5173 Approved
0.713 Intermediate Similarity NPD7115 Discovery
0.7108 Intermediate Similarity NPD4137 Phase 3
0.7097 Intermediate Similarity NPD3573 Approved
0.7087 Intermediate Similarity NPD5697 Approved
0.7083 Intermediate Similarity NPD4202 Approved
0.7065 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD5363 Approved
0.7065 Intermediate Similarity NPD1694 Approved
0.7059 Intermediate Similarity NPD5141 Approved
0.7053 Intermediate Similarity NPD5785 Approved
0.7053 Intermediate Similarity NPD4096 Approved
0.7048 Intermediate Similarity NPD7290 Approved
0.7048 Intermediate Similarity NPD7102 Approved
0.7048 Intermediate Similarity NPD6883 Approved
0.7041 Intermediate Similarity NPD4697 Phase 3
0.7033 Intermediate Similarity NPD4788 Approved
0.7019 Intermediate Similarity NPD6011 Approved
0.7019 Intermediate Similarity NPD7320 Approved
0.701 Intermediate Similarity NPD6001 Approved
0.7 Intermediate Similarity NPD4692 Approved
0.7 Intermediate Similarity NPD5286 Approved
0.7 Intermediate Similarity NPD4696 Approved
0.7 Intermediate Similarity NPD5285 Approved
0.7 Intermediate Similarity NPD4139 Approved
0.6981 Remote Similarity NPD6617 Approved
0.6981 Remote Similarity NPD6847 Approved
0.6981 Remote Similarity NPD8130 Phase 1
0.6981 Remote Similarity NPD6650 Approved
0.6981 Remote Similarity NPD6869 Approved
0.6981 Remote Similarity NPD6649 Approved
0.6977 Remote Similarity NPD4687 Approved
0.6977 Remote Similarity NPD4058 Approved
0.697 Remote Similarity NPD4755 Approved
0.6957 Remote Similarity NPD3668 Phase 3
0.6952 Remote Similarity NPD6013 Approved
0.6952 Remote Similarity NPD6012 Approved
0.6952 Remote Similarity NPD6014 Approved
0.6952 Remote Similarity NPD6372 Approved
0.6952 Remote Similarity NPD6373 Approved
0.6941 Remote Similarity NPD4243 Approved
0.6941 Remote Similarity NPD5276 Approved
0.6939 Remote Similarity NPD5654 Approved
0.6931 Remote Similarity NPD5223 Approved
0.6923 Remote Similarity NPD5701 Approved
0.6916 Remote Similarity NPD8297 Approved
0.6916 Remote Similarity NPD6882 Approved
0.6907 Remote Similarity NPD5133 Approved
0.69 Remote Similarity NPD4225 Approved
0.6863 Remote Similarity NPD5224 Approved
0.6863 Remote Similarity NPD5225 Approved
0.6863 Remote Similarity NPD5091 Approved
0.6863 Remote Similarity NPD4633 Approved
0.6863 Remote Similarity NPD5226 Approved
0.6857 Remote Similarity NPD6686 Approved
0.6848 Remote Similarity NPD7154 Phase 3
0.6842 Remote Similarity NPD4518 Approved
0.6837 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6837 Remote Similarity NPD7900 Approved
0.6832 Remote Similarity NPD4700 Approved
0.6822 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6804 Remote Similarity NPD8034 Phase 2
0.6804 Remote Similarity NPD8035 Phase 2
0.6804 Remote Similarity NPD7637 Suspended
0.68 Remote Similarity NPD5959 Approved
0.6796 Remote Similarity NPD5174 Approved
0.6796 Remote Similarity NPD6052 Approved
0.6796 Remote Similarity NPD5175 Approved
0.6782 Remote Similarity NPD4785 Approved
0.6782 Remote Similarity NPD4784 Approved
0.6771 Remote Similarity NPD6051 Approved
0.6762 Remote Similarity NPD6614 Approved
0.6747 Remote Similarity NPD7331 Phase 2
0.6744 Remote Similarity NPD6081 Approved
0.6739 Remote Similarity NPD4270 Approved
0.6739 Remote Similarity NPD4269 Approved
0.6735 Remote Similarity NPD5778 Approved
0.6735 Remote Similarity NPD5779 Approved
0.6727 Remote Similarity NPD6868 Approved
0.6705 Remote Similarity NPD7339 Approved
0.6705 Remote Similarity NPD8039 Approved
0.6705 Remote Similarity NPD6942 Approved
0.6702 Remote Similarity NPD1696 Phase 3
0.67 Remote Similarity NPD7732 Phase 3
0.6699 Remote Similarity NPD7632 Discontinued
0.6697 Remote Similarity NPD4632 Approved
0.6667 Remote Similarity NPD5331 Approved
0.6667 Remote Similarity NPD4192 Approved
0.6667 Remote Similarity NPD4194 Approved
0.6667 Remote Similarity NPD4193 Approved
0.6667 Remote Similarity NPD4191 Approved
0.6667 Remote Similarity NPD5332 Approved
0.6635 Remote Similarity NPD4754 Approved
0.6633 Remote Similarity NPD6411 Approved
0.663 Remote Similarity NPD4790 Discontinued
0.663 Remote Similarity NPD857 Phase 3
0.6627 Remote Similarity NPD7341 Phase 2
0.6607 Remote Similarity NPD6335 Approved
0.6606 Remote Similarity NPD6053 Discontinued
0.6604 Remote Similarity NPD6412 Phase 2
0.6588 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6577 Remote Similarity NPD6274 Approved
0.6556 Remote Similarity NPD4756 Discovery
0.6549 Remote Similarity NPD7100 Approved
0.6549 Remote Similarity NPD7101 Approved
0.6548 Remote Similarity NPD4224 Phase 2
0.6542 Remote Similarity NPD4729 Approved
0.6542 Remote Similarity NPD5168 Approved
0.6542 Remote Similarity NPD5128 Approved
0.6542 Remote Similarity NPD4730 Approved
0.6522 Remote Similarity NPD4821 Approved
0.6522 Remote Similarity NPD4252 Approved
0.6522 Remote Similarity NPD7525 Registered
0.6522 Remote Similarity NPD4819 Approved
0.6522 Remote Similarity NPD4822 Approved
0.6522 Remote Similarity NPD4820 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593371
ZINC  

Physicochemical Properties

Molecular Weight:  500.31
ALogP:  3.5824
MLogP:  4.1
XLogP:  6.211
# Rotatable Bonds:  18
Polar Surface Area:  111.9
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs