Natural Product: NPC97913

Natural Product ID:  NPC97913
Common Name:   Kadsuracoccinic Acid A
IUPAC Name:   (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
Synonyms:  
Molecular Formula:   C30H44O4
Standard InCHIKey:  QOIBKZDJHBYYMX-AVNVPESYSA-N
Standard InCHI:  InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-,23-20-/t22-,25+,28-,29+,30-/m0/s1
Canonical SMILES:  OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC/C/1=C(/CC/C=C(C(=O)O)/C)C)C)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[18271558]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 680 nM 16420056
NPT2 Others Unspecified Activity = 85 % 23031596

  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 NPC97913 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
0.9872 High Similarity NPC164577
0.962 High Similarity NPC472865
0.9383 High Similarity NPC186975
0.9375 High Similarity NPC19849
0.9375 High Similarity NPC472864
0.9268 High Similarity NPC236618
0.9157 High Similarity NPC117122
0.9146 High Similarity NPC472869
0.9136 High Similarity NPC248758
0.9103 High Similarity NPC198240
0.9048 High Similarity NPC262043
0.9048 High Similarity NPC66344
0.9036 High Similarity NPC136948
0.9 High Similarity NPC477372
0.8974 High Similarity NPC61952
0.8961 High Similarity NPC476795
0.8929 High Similarity NPC472870
0.8837 High Similarity NPC474018
0.8837 High Similarity NPC470113
0.8837 High Similarity NPC473986
0.8837 High Similarity NPC204341
0.8795 High Similarity NPC29447
0.8795 High Similarity NPC269638
0.878 High Similarity NPC49019
0.8765 High Similarity NPC278459
0.875 High Similarity NPC477371
0.8734 High Similarity NPC97377
0.8721 High Similarity NPC472866
0.8701 High Similarity NPC35656
0.8675 High Similarity NPC165064
0.8659 High Similarity NPC142253
0.8659 High Similarity NPC133391
0.8659 High Similarity NPC3511
0.8659 High Similarity NPC320514
0.8659 High Similarity NPC472239
0.8652 High Similarity NPC472941
0.8652 High Similarity NPC456
0.8625 High Similarity NPC74410
0.8625 High Similarity NPC179028
0.8621 High Similarity NPC476187
0.8608 High Similarity NPC180886
0.8605 High Similarity NPC214387
0.8588 High Similarity NPC128644
0.8588 High Similarity NPC476409
0.8571 High Similarity NPC160817
0.8571 High Similarity NPC8571
0.8554 High Similarity NPC3856
0.8554 High Similarity NPC470015
0.8554 High Similarity NPC310470
0.8554 High Similarity NPC477373
0.8554 High Similarity NPC279639
0.8554 High Similarity NPC168188
0.8539 High Similarity NPC293052
0.8539 High Similarity NPC476174
0.8537 High Similarity NPC38350
0.8537 High Similarity NPC201912
0.8537 High Similarity NPC147066
0.8537 High Similarity NPC40228
0.8523 High Similarity NPC472871
0.8519 High Similarity NPC274996
0.8519 High Similarity NPC158846
0.8519 High Similarity NPC196827
0.8506 High Similarity NPC477149
0.8506 High Similarity NPC477147
0.8488 Intermediate Similarity NPC72397
0.8488 Intermediate Similarity NPC48107
0.8481 Intermediate Similarity NPC472327
0.8462 Intermediate Similarity NPC166745
0.8462 Intermediate Similarity NPC235464
0.8462 Intermediate Similarity NPC197386
0.8452 Intermediate Similarity NPC194937
0.8452 Intermediate Similarity NPC87552
0.8452 Intermediate Similarity NPC476038
0.8444 Intermediate Similarity NPC301534
0.8444 Intermediate Similarity NPC250757
0.8444 Intermediate Similarity NPC29152
0.8434 Intermediate Similarity NPC469805
0.8434 Intermediate Similarity NPC472867
0.8434 Intermediate Similarity NPC469806
0.8434 Intermediate Similarity NPC260956
0.8434 Intermediate Similarity NPC469799
0.8434 Intermediate Similarity NPC469804
0.8409 Intermediate Similarity NPC179517
0.8409 Intermediate Similarity NPC165904
0.8395 Intermediate Similarity NPC471409
0.8395 Intermediate Similarity NPC280654
0.8395 Intermediate Similarity NPC239098
0.8395 Intermediate Similarity NPC110094
0.8395 Intermediate Similarity NPC169095
0.8395 Intermediate Similarity NPC321514
0.8395 Intermediate Similarity NPC275494
0.8395 Intermediate Similarity NPC260385
0.8391 Intermediate Similarity NPC5509
0.8391 Intermediate Similarity NPC310236
0.8391 Intermediate Similarity NPC174342
0.837 Intermediate Similarity NPC476274
0.837 Intermediate Similarity NPC287833
0.8353 Intermediate Similarity NPC60350
0.8353 Intermediate Similarity NPC94531
0.8353 Intermediate Similarity NPC65661
0.8353 Intermediate Similarity NPC311702
0.8353 Intermediate Similarity NPC142649
0.8353 Intermediate Similarity NPC283733
0.8353 Intermediate Similarity NPC123319
0.8352 Intermediate Similarity NPC156546
0.8352 Intermediate Similarity NPC476253
0.8352 Intermediate Similarity NPC253826
0.8333 Intermediate Similarity NPC174948
0.8333 Intermediate Similarity NPC215893
0.8333 Intermediate Similarity NPC83569
0.8333 Intermediate Similarity NPC173875
0.8333 Intermediate Similarity NPC167103
0.8333 Intermediate Similarity NPC171395
0.8333 Intermediate Similarity NPC469995
0.8333 Intermediate Similarity NPC69279
0.8333 Intermediate Similarity NPC318282
0.8315 Intermediate Similarity NPC151722
0.8313 Intermediate Similarity NPC471898
0.8293 Intermediate Similarity NPC327674
0.8293 Intermediate Similarity NPC199595
0.828 Intermediate Similarity NPC224720
0.828 Intermediate Similarity NPC476223
0.828 Intermediate Similarity NPC472924
0.828 Intermediate Similarity NPC99411
0.828 Intermediate Similarity NPC476240
0.8276 Intermediate Similarity NPC104560
0.8276 Intermediate Similarity NPC249889
0.8276 Intermediate Similarity NPC193843
0.8272 Intermediate Similarity NPC107039
0.8272 Intermediate Similarity NPC165711
0.8272 Intermediate Similarity NPC471899
0.8272 Intermediate Similarity NPC471897
0.825 Intermediate Similarity NPC192540
0.825 Intermediate Similarity NPC469803
0.825 Intermediate Similarity NPC279666
0.825 Intermediate Similarity NPC476346
0.8242 Intermediate Similarity NPC328371
0.8235 Intermediate Similarity NPC181743
0.8235 Intermediate Similarity NPC178025
0.8235 Intermediate Similarity NPC16287
0.8235 Intermediate Similarity NPC96095
0.8228 Intermediate Similarity NPC56747
0.8228 Intermediate Similarity NPC180015
0.8228 Intermediate Similarity NPC109576
0.8228 Intermediate Similarity NPC130016
0.8222 Intermediate Similarity NPC469406
0.8214 Intermediate Similarity NPC296367
0.8205 Intermediate Similarity NPC235586
0.8202 Intermediate Similarity NPC473998
0.8193 Intermediate Similarity NPC469797
0.8193 Intermediate Similarity NPC271104
0.8193 Intermediate Similarity NPC37038
0.8193 Intermediate Similarity NPC469798
0.8193 Intermediate Similarity NPC104545
0.8191 Intermediate Similarity NPC293753
0.8182 Intermediate Similarity NPC472240
0.8182 Intermediate Similarity NPC309603
0.8182 Intermediate Similarity NPC473999
0.8182 Intermediate Similarity NPC36668
0.8182 Intermediate Similarity NPC123912
0.8182 Intermediate Similarity NPC262858
0.8182 Intermediate Similarity NPC118011
0.8182 Intermediate Similarity NPC168131
0.8182 Intermediate Similarity NPC146554
0.8172 Intermediate Similarity NPC51370
0.8172 Intermediate Similarity NPC241221
0.8171 Intermediate Similarity NPC59436
0.8161 Intermediate Similarity NPC96496
0.8161 Intermediate Similarity NPC167877
0.8152 Intermediate Similarity NPC320306
0.8148 Intermediate Similarity NPC89294
0.8148 Intermediate Similarity NPC309399
0.8148 Intermediate Similarity NPC246445
0.8148 Intermediate Similarity NPC19907
0.8148 Intermediate Similarity NPC69143
0.814 Intermediate Similarity NPC474537
0.814 Intermediate Similarity NPC471224
0.814 Intermediate Similarity NPC11711
0.814 Intermediate Similarity NPC189311
0.814 Intermediate Similarity NPC86316
0.814 Intermediate Similarity NPC474083
0.814 Intermediate Similarity NPC473038
0.814 Intermediate Similarity NPC106416
0.8125 Intermediate Similarity NPC213223
0.8125 Intermediate Similarity NPC241854
0.8125 Intermediate Similarity NPC301065
0.8125 Intermediate Similarity NPC476046
0.8125 Intermediate Similarity NPC161923
0.8125 Intermediate Similarity NPC183503
0.8125 Intermediate Similarity NPC251970
0.8125 Intermediate Similarity NPC103958
0.8125 Intermediate Similarity NPC283908
0.8118 Intermediate Similarity NPC472740
0.8118 Intermediate Similarity NPC105803
0.8111 Intermediate Similarity NPC115021
0.8111 Intermediate Similarity NPC38232
0.8111 Intermediate Similarity NPC214697
0.8111 Intermediate Similarity NPC472930
0.8111 Intermediate Similarity NPC474736
0.8111 Intermediate Similarity NPC476416

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97913 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
0.8172 Intermediate Similarity NPD6404 Discontinued
0.8 Intermediate Similarity NPD5281 Approved
0.8 Intermediate Similarity NPD4221 Approved
0.8 Intermediate Similarity NPD4223 Phase 3
0.8 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD5284 Approved
0.7931 Intermediate Similarity NPD5329 Approved
0.7865 Intermediate Similarity NPD5737 Approved
0.7865 Intermediate Similarity NPD6672 Approved
0.7841 Intermediate Similarity NPD6684 Approved
0.7841 Intermediate Similarity NPD7146 Approved
0.7841 Intermediate Similarity NPD4623 Approved
0.7841 Intermediate Similarity NPD7334 Approved
0.7841 Intermediate Similarity NPD5690 Phase 2
0.7841 Intermediate Similarity NPD4519 Discontinued
0.7841 Intermediate Similarity NPD6409 Approved
0.7841 Intermediate Similarity NPD5330 Approved
0.7841 Intermediate Similarity NPD7521 Approved
0.7841 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7816 Intermediate Similarity NPD4197 Approved
0.7816 Intermediate Similarity NPD3665 Phase 1
0.7816 Intermediate Similarity NPD3666 Approved
0.7816 Intermediate Similarity NPD3133 Approved
0.7778 Intermediate Similarity NPD6080 Approved
0.7778 Intermediate Similarity NPD6904 Approved
0.7778 Intermediate Similarity NPD6673 Approved
0.7766 Intermediate Similarity NPD6083 Phase 2
0.7766 Intermediate Similarity NPD6084 Phase 2
0.7765 Intermediate Similarity NPD4695 Discontinued
0.7742 Intermediate Similarity NPD5695 Phase 3
0.7738 Intermediate Similarity NPD3617 Approved
0.7717 Intermediate Similarity NPD6399 Phase 3
0.7667 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD6903 Approved
0.764 Intermediate Similarity NPD4689 Approved
0.764 Intermediate Similarity NPD4690 Approved
0.764 Intermediate Similarity NPD4693 Phase 3
0.764 Intermediate Similarity NPD4694 Approved
0.764 Intermediate Similarity NPD5205 Approved
0.764 Intermediate Similarity NPD4688 Approved
0.764 Intermediate Similarity NPD4138 Approved
0.764 Intermediate Similarity NPD3618 Phase 1
0.764 Intermediate Similarity NPD5280 Approved
0.7614 Intermediate Similarity NPD4786 Approved
0.7609 Intermediate Similarity NPD6050 Approved
0.7609 Intermediate Similarity NPD5693 Phase 1
0.7609 Intermediate Similarity NPD6079 Approved
0.7609 Intermediate Similarity NPD7515 Phase 2
0.7604 Intermediate Similarity NPD7639 Approved
0.7604 Intermediate Similarity NPD7640 Approved
0.7586 Intermediate Similarity NPD3667 Approved
0.7582 Intermediate Similarity NPD4753 Phase 2
0.7582 Intermediate Similarity NPD5328 Approved
0.7582 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD4691 Approved
0.7529 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5692 Phase 3
0.75 Intermediate Similarity NPD5696 Approved
0.75 Intermediate Similarity NPD7638 Approved
0.7473 Intermediate Similarity NPD5208 Approved
0.7447 Intermediate Similarity NPD7748 Approved
0.7444 Intermediate Similarity NPD5279 Phase 3
0.7444 Intermediate Similarity NPD6098 Approved
0.7442 Intermediate Similarity NPD4195 Approved
0.7419 Intermediate Similarity NPD5694 Approved
0.7407 Intermediate Similarity NPD4137 Phase 3
0.7368 Intermediate Similarity NPD4629 Approved
0.7368 Intermediate Similarity NPD5210 Approved
0.7368 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD5363 Approved
0.7317 Intermediate Similarity NPD4747 Approved
0.7312 Intermediate Similarity NPD5207 Approved
0.7312 Intermediate Similarity NPD5785 Approved
0.7292 Intermediate Similarity NPD7614 Phase 1
0.7292 Intermediate Similarity NPD5222 Approved
0.7292 Intermediate Similarity NPD5221 Approved
0.7292 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5211 Phase 2
0.7262 Intermediate Similarity NPD5733 Approved
0.7262 Intermediate Similarity NPD4058 Approved
0.7255 Intermediate Similarity NPD6899 Approved
0.7255 Intermediate Similarity NPD6881 Approved
0.7228 Intermediate Similarity NPD6402 Approved
0.7228 Intermediate Similarity NPD5739 Approved
0.7228 Intermediate Similarity NPD7128 Approved
0.7228 Intermediate Similarity NPD6675 Approved
0.7222 Intermediate Similarity NPD3668 Phase 3
0.7216 Intermediate Similarity NPD5173 Approved
0.7216 Intermediate Similarity NPD7902 Approved
0.7196 Intermediate Similarity NPD7115 Discovery
0.7174 Intermediate Similarity NPD3573 Approved
0.7158 Intermediate Similarity NPD4202 Approved
0.7157 Intermediate Similarity NPD5697 Approved
0.7143 Intermediate Similarity NPD1694 Approved
0.7143 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD5141 Approved
0.7128 Intermediate Similarity NPD4096 Approved
0.7115 Intermediate Similarity NPD7290 Approved
0.7115 Intermediate Similarity NPD6883 Approved
0.7115 Intermediate Similarity NPD7102 Approved
0.7113 Intermediate Similarity NPD4697 Phase 3
0.7111 Intermediate Similarity NPD5362 Discontinued
0.7111 Intermediate Similarity NPD4788 Approved
0.7087 Intermediate Similarity NPD6011 Approved
0.7087 Intermediate Similarity NPD7320 Approved
0.7083 Intermediate Similarity NPD6001 Approved
0.7079 Intermediate Similarity NPD4139 Approved
0.7079 Intermediate Similarity NPD4692 Approved
0.7071 Intermediate Similarity NPD4696 Approved
0.7071 Intermediate Similarity NPD5286 Approved
0.7071 Intermediate Similarity NPD5285 Approved
0.7059 Intermediate Similarity NPD4687 Approved
0.7048 Intermediate Similarity NPD6869 Approved
0.7048 Intermediate Similarity NPD6650 Approved
0.7048 Intermediate Similarity NPD6847 Approved
0.7048 Intermediate Similarity NPD6649 Approved
0.7048 Intermediate Similarity NPD8130 Phase 1
0.7048 Intermediate Similarity NPD6617 Approved
0.7041 Intermediate Similarity NPD4755 Approved
0.7024 Intermediate Similarity NPD4243 Approved
0.7024 Intermediate Similarity NPD5276 Approved
0.7019 Intermediate Similarity NPD6012 Approved
0.7019 Intermediate Similarity NPD6373 Approved
0.7019 Intermediate Similarity NPD6372 Approved
0.7019 Intermediate Similarity NPD6013 Approved
0.7019 Intermediate Similarity NPD6014 Approved
0.701 Intermediate Similarity NPD5654 Approved
0.7 Intermediate Similarity NPD4269 Approved
0.7 Intermediate Similarity NPD4270 Approved
0.7 Intermediate Similarity NPD5223 Approved
0.699 Remote Similarity NPD5701 Approved
0.6981 Remote Similarity NPD8297 Approved
0.6981 Remote Similarity NPD6882 Approved
0.6979 Remote Similarity NPD5133 Approved
0.697 Remote Similarity NPD4225 Approved
0.6931 Remote Similarity NPD5226 Approved
0.6931 Remote Similarity NPD5091 Approved
0.6931 Remote Similarity NPD4633 Approved
0.6931 Remote Similarity NPD7632 Discontinued
0.6931 Remote Similarity NPD5224 Approved
0.6931 Remote Similarity NPD5225 Approved
0.6923 Remote Similarity NPD6686 Approved
0.6915 Remote Similarity NPD4518 Approved
0.6907 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6907 Remote Similarity NPD7900 Approved
0.69 Remote Similarity NPD4700 Approved
0.6887 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6875 Remote Similarity NPD8035 Phase 2
0.6875 Remote Similarity NPD8034 Phase 2
0.6875 Remote Similarity NPD7637 Suspended
0.6869 Remote Similarity NPD5959 Approved
0.6867 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6863 Remote Similarity NPD5175 Approved
0.6863 Remote Similarity NPD5174 Approved
0.6863 Remote Similarity NPD6052 Approved
0.686 Remote Similarity NPD4784 Approved
0.686 Remote Similarity NPD4785 Approved
0.6842 Remote Similarity NPD6051 Approved
0.6829 Remote Similarity NPD7331 Phase 2
0.6827 Remote Similarity NPD6412 Phase 2
0.6827 Remote Similarity NPD6614 Approved
0.6824 Remote Similarity NPD6081 Approved
0.6804 Remote Similarity NPD5779 Approved
0.6804 Remote Similarity NPD5778 Approved
0.6789 Remote Similarity NPD6868 Approved
0.6782 Remote Similarity NPD7339 Approved
0.6782 Remote Similarity NPD6942 Approved
0.6782 Remote Similarity NPD8039 Approved
0.6778 Remote Similarity NPD4819 Approved
0.6778 Remote Similarity NPD4820 Approved
0.6778 Remote Similarity NPD4821 Approved
0.6778 Remote Similarity NPD4252 Approved
0.6778 Remote Similarity NPD4822 Approved
0.6768 Remote Similarity NPD7732 Phase 3
0.6759 Remote Similarity NPD4632 Approved
0.675 Remote Similarity NPD4192 Approved
0.675 Remote Similarity NPD4194 Approved
0.675 Remote Similarity NPD4193 Approved
0.675 Remote Similarity NPD4191 Approved
0.6742 Remote Similarity NPD4271 Approved
0.6742 Remote Similarity NPD4268 Approved
0.6739 Remote Similarity NPD5332 Approved
0.6739 Remote Similarity NPD5331 Approved
0.6739 Remote Similarity NPD7154 Phase 3
0.6707 Remote Similarity NPD7341 Phase 2
0.6705 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6703 Remote Similarity NPD4790 Discontinued
0.6702 Remote Similarity NPD5786 Approved
0.6701 Remote Similarity NPD6411 Approved
0.6699 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6053 Discontinued
0.6667 Remote Similarity NPD6335 Approved
0.6636 Remote Similarity NPD6274 Approved
0.6629 Remote Similarity NPD4756 Discovery
0.6627 Remote Similarity NPD4224 Phase 2
0.6607 Remote Similarity NPD7101 Approved
0.6607 Remote Similarity NPD7100 Approved
0.6604 Remote Similarity NPD4729 Approved
0.6604 Remote Similarity NPD4730 Approved
0.6604 Remote Similarity NPD5168 Approved

Structure

External Identifiers

PubChem CID   24850148
ChEMBL   CHEMBL515069
ZINC  

Physicochemical Properties

Molecular Weight:  468.32
ALogP:  4.5065
MLogP:  4.32
XLogP:  7.909
# Rotatable Bonds:  16
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  34

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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