Natural Product: NPC86971

Natural Product ID:  NPC86971
Common Name:   (2R,5R,6R,7S)-Germacra-1(10)E,4(15)-Dien-5-Hydroperoxy-2,6-Diol-2-Acetate
IUPAC Name:   [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate
Synonyms:  
Molecular Formula:   C17H28O4
Standard InCHIKey:  SNKIOBXXYUFHJB-ISFSCYEMSA-N
Standard InCHI:  InChI=1S/C17H28O4/c1-10(2)15-7-6-11(3)8-14(21-13(5)18)9-12(4)16(19)17(15)20/h8,10,14-17,19-20H,4,6-7,9H2,1-3,5H3/b11-8+/t14-,15-,16+,17+/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1/C=C(C)/CC[C@H]([C@H]([C@@H](C(=C)C1)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
NPO29822 Santolina insularis Species Asteraceae Eukaryota Aerial parts PMID[15974607]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT27 Others Unspecified IC50 >= 10 ug/ml 23046382

  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 NPC86971 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
0.8987 High Similarity NPC231601
0.8919 High Similarity NPC477085
0.8784 High Similarity NPC472254
0.8784 High Similarity NPC477087
0.8784 High Similarity NPC477086
0.8701 High Similarity NPC84360
0.8649 High Similarity NPC4299
0.8514 High Similarity NPC101622
0.8493 Intermediate Similarity NPC163290
0.8375 Intermediate Similarity NPC474739
0.8356 Intermediate Similarity NPC311736
0.8333 Intermediate Similarity NPC236228
0.8333 Intermediate Similarity NPC256720
0.8313 Intermediate Similarity NPC471494
0.825 Intermediate Similarity NPC477088
0.8214 Intermediate Similarity NPC311163
0.8193 Intermediate Similarity NPC474776
0.814 Intermediate Similarity NPC474032
0.8101 Intermediate Similarity NPC469880
0.8101 Intermediate Similarity NPC170148
0.8052 Intermediate Similarity NPC477084
0.8049 Intermediate Similarity NPC52861
0.8049 Intermediate Similarity NPC474894
0.8046 Intermediate Similarity NPC3952
0.8025 Intermediate Similarity NPC55304
0.8025 Intermediate Similarity NPC139712
0.8025 Intermediate Similarity NPC226226
0.8023 Intermediate Similarity NPC473715
0.8023 Intermediate Similarity NPC476803
0.8 Intermediate Similarity NPC40049
0.7976 Intermediate Similarity NPC160517
0.7976 Intermediate Similarity NPC186155
0.7976 Intermediate Similarity NPC476804
0.7976 Intermediate Similarity NPC78673
0.7975 Intermediate Similarity NPC93213
0.7955 Intermediate Similarity NPC473321
0.7945 Intermediate Similarity NPC473508
0.7931 Intermediate Similarity NPC133450
0.7922 Intermediate Similarity NPC473361
0.7922 Intermediate Similarity NPC329904
0.7907 Intermediate Similarity NPC474765
0.7882 Intermediate Similarity NPC137033
0.7882 Intermediate Similarity NPC255307
0.7865 Intermediate Similarity NPC472195
0.7865 Intermediate Similarity NPC472196
0.7865 Intermediate Similarity NPC162205
0.7865 Intermediate Similarity NPC475838
0.7865 Intermediate Similarity NPC228451
0.7865 Intermediate Similarity NPC295204
0.7865 Intermediate Similarity NPC125674
0.7865 Intermediate Similarity NPC238090
0.7865 Intermediate Similarity NPC273579
0.7865 Intermediate Similarity NPC288240
0.7865 Intermediate Similarity NPC475912
0.7857 Intermediate Similarity NPC23748
0.7857 Intermediate Similarity NPC116543
0.7848 Intermediate Similarity NPC190859
0.7841 Intermediate Similarity NPC473448
0.7841 Intermediate Similarity NPC473619
0.7841 Intermediate Similarity NPC177668
0.7841 Intermediate Similarity NPC474761
0.7841 Intermediate Similarity NPC475855
0.7841 Intermediate Similarity NPC476004
0.7831 Intermediate Similarity NPC8538
0.7831 Intermediate Similarity NPC112868
0.7831 Intermediate Similarity NPC315731
0.7831 Intermediate Similarity NPC184208
0.7816 Intermediate Similarity NPC153805
0.7816 Intermediate Similarity NPC202672
0.7805 Intermediate Similarity NPC89128
0.7805 Intermediate Similarity NPC476701
0.7805 Intermediate Similarity NPC471537
0.7805 Intermediate Similarity NPC325869
0.7802 Intermediate Similarity NPC279621
0.7792 Intermediate Similarity NPC269841
0.7791 Intermediate Similarity NPC305475
0.7791 Intermediate Similarity NPC469910
0.7791 Intermediate Similarity NPC61527
0.7791 Intermediate Similarity NPC475461
0.7778 Intermediate Similarity NPC477203
0.7778 Intermediate Similarity NPC81386
0.7778 Intermediate Similarity NPC474035
0.7778 Intermediate Similarity NPC475711
0.7778 Intermediate Similarity NPC303942
0.7778 Intermediate Similarity NPC474247
0.7778 Intermediate Similarity NPC476439
0.7778 Intermediate Similarity NPC57405
0.7778 Intermediate Similarity NPC469491
0.7778 Intermediate Similarity NPC472467
0.7778 Intermediate Similarity NPC159698
0.7765 Intermediate Similarity NPC114979
0.7765 Intermediate Similarity NPC141193
0.7765 Intermediate Similarity NPC96259
0.7765 Intermediate Similarity NPC102048
0.7765 Intermediate Similarity NPC191476
0.7753 Intermediate Similarity NPC158061
0.7753 Intermediate Similarity NPC30515
0.7727 Intermediate Similarity NPC246028
0.7701 Intermediate Similarity NPC313658
0.7701 Intermediate Similarity NPC316138
0.7692 Intermediate Similarity NPC270013
0.7692 Intermediate Similarity NPC14961
0.7692 Intermediate Similarity NPC471141
0.7692 Intermediate Similarity NPC220221
0.7692 Intermediate Similarity NPC272050
0.7692 Intermediate Similarity NPC36954
0.7683 Intermediate Similarity NPC248775
0.7683 Intermediate Similarity NPC477089
0.7683 Intermediate Similarity NPC3852
0.7674 Intermediate Similarity NPC21469
0.7671 Intermediate Similarity NPC99487
0.7667 Intermediate Similarity NPC81419
0.7667 Intermediate Similarity NPC179746
0.7662 Intermediate Similarity NPC305698
0.7654 Intermediate Similarity NPC477202
0.7647 Intermediate Similarity NPC473390
0.7647 Intermediate Similarity NPC169575
0.7647 Intermediate Similarity NPC131669
0.7647 Intermediate Similarity NPC11620
0.7647 Intermediate Similarity NPC49208
0.7647 Intermediate Similarity NPC40746
0.7647 Intermediate Similarity NPC477667
0.764 Intermediate Similarity NPC51004
0.764 Intermediate Similarity NPC179394
0.764 Intermediate Similarity NPC144133
0.764 Intermediate Similarity NPC474232
0.764 Intermediate Similarity NPC469368
0.764 Intermediate Similarity NPC220216
0.764 Intermediate Similarity NPC202886
0.7619 Intermediate Similarity NPC24417
0.7614 Intermediate Similarity NPC227379
0.7614 Intermediate Similarity NPC476805
0.7614 Intermediate Similarity NPC474471
0.7609 Intermediate Similarity NPC57664
0.7609 Intermediate Similarity NPC473859
0.7609 Intermediate Similarity NPC230800
0.7609 Intermediate Similarity NPC477921
0.7609 Intermediate Similarity NPC54731
0.7609 Intermediate Similarity NPC472995
0.7604 Intermediate Similarity NPC475676
0.7604 Intermediate Similarity NPC220964
0.759 Intermediate Similarity NPC470149
0.759 Intermediate Similarity NPC470148
0.759 Intermediate Similarity NPC180725
0.7586 Intermediate Similarity NPC164393
0.7586 Intermediate Similarity NPC477668
0.7582 Intermediate Similarity NPC472416
0.7582 Intermediate Similarity NPC256368
0.7582 Intermediate Similarity NPC472360
0.7561 Intermediate Similarity NPC474026
0.7561 Intermediate Similarity NPC315394
0.7561 Intermediate Similarity NPC476703
0.7558 Intermediate Similarity NPC158756
0.7558 Intermediate Similarity NPC83702
0.7558 Intermediate Similarity NPC70424
0.7558 Intermediate Similarity NPC243618
0.7556 Intermediate Similarity NPC472197
0.7556 Intermediate Similarity NPC208886
0.7556 Intermediate Similarity NPC208839
0.7556 Intermediate Similarity NPC472199
0.7556 Intermediate Similarity NPC472468
0.7556 Intermediate Similarity NPC475972
0.7556 Intermediate Similarity NPC12172
0.7556 Intermediate Similarity NPC184463
0.7556 Intermediate Similarity NPC124374
0.7553 Intermediate Similarity NPC288876
0.7532 Intermediate Similarity NPC259299
0.7529 Intermediate Similarity NPC229825
0.7529 Intermediate Similarity NPC89555
0.7529 Intermediate Similarity NPC103171
0.7528 Intermediate Similarity NPC477748
0.7528 Intermediate Similarity NPC473564
0.7528 Intermediate Similarity NPC307411
0.7528 Intermediate Similarity NPC295312
0.7528 Intermediate Similarity NPC261320
0.75 Intermediate Similarity NPC4620
0.75 Intermediate Similarity NPC471055
0.75 Intermediate Similarity NPC248602
0.75 Intermediate Similarity NPC69171
0.75 Intermediate Similarity NPC471056
0.75 Intermediate Similarity NPC477922
0.75 Intermediate Similarity NPC471796
0.75 Intermediate Similarity NPC470147
0.75 Intermediate Similarity NPC199382
0.75 Intermediate Similarity NPC475659
0.75 Intermediate Similarity NPC474165
0.75 Intermediate Similarity NPC133226
0.75 Intermediate Similarity NPC471142
0.75 Intermediate Similarity NPC304886
0.75 Intermediate Similarity NPC107476
0.75 Intermediate Similarity NPC476720
0.7474 Intermediate Similarity NPC150923
0.7473 Intermediate Similarity NPC476300
0.7473 Intermediate Similarity NPC212486
0.7473 Intermediate Similarity NPC53555
0.7473 Intermediate Similarity NPC476049
0.7473 Intermediate Similarity NPC99653
0.7471 Intermediate Similarity NPC470755
0.7471 Intermediate Similarity NPC35933
0.7471 Intermediate Similarity NPC471223

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC86971 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
0.7841 Intermediate Similarity NPD46 Approved
0.7841 Intermediate Similarity NPD7838 Discovery
0.7841 Intermediate Similarity NPD6698 Approved
0.7556 Intermediate Similarity NPD7983 Approved
0.7474 Intermediate Similarity NPD5344 Discontinued
0.7386 Intermediate Similarity NPD4249 Approved
0.7303 Intermediate Similarity NPD4251 Approved
0.7303 Intermediate Similarity NPD4250 Approved
0.7294 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6082 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD4821 Approved
0.7093 Intermediate Similarity NPD4820 Approved
0.7093 Intermediate Similarity NPD4819 Approved
0.7093 Intermediate Similarity NPD4822 Approved
0.7059 Intermediate Similarity NPD4268 Approved
0.7059 Intermediate Similarity NPD4271 Approved
0.7051 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD5362 Discontinued
0.7045 Intermediate Similarity NPD7154 Phase 3
0.701 Intermediate Similarity NPD6648 Approved
0.6915 Remote Similarity NPD5778 Approved
0.6915 Remote Similarity NPD5779 Approved
0.6907 Remote Similarity NPD4225 Approved
0.6893 Remote Similarity NPD6371 Approved
0.6889 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5332 Approved
0.6854 Remote Similarity NPD5331 Approved
0.6837 Remote Similarity NPD7640 Approved
0.6837 Remote Similarity NPD7639 Approved
0.6818 Remote Similarity NPD4790 Discontinued
0.6809 Remote Similarity NPD7637 Suspended
0.6778 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6765 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6742 Remote Similarity NPD4270 Approved
0.6742 Remote Similarity NPD4269 Approved
0.6735 Remote Similarity NPD7638 Approved
0.6702 Remote Similarity NPD5785 Approved
0.6701 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6667 Remote Similarity NPD368 Approved
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.663 Remote Similarity NPD5786 Approved
0.6593 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6559 Remote Similarity NPD7524 Approved
0.6556 Remote Similarity NPD6435 Approved
0.6531 Remote Similarity NPD7839 Suspended
0.6522 Remote Similarity NPD5363 Approved
0.6517 Remote Similarity NPD4252 Approved
0.6484 Remote Similarity NPD6695 Phase 3
0.6484 Remote Similarity NPD6110 Phase 1
0.6444 Remote Similarity NPD5369 Approved
0.6429 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6421 Remote Similarity NPD1695 Approved
0.6333 Remote Similarity NPD5368 Approved
0.6296 Remote Similarity NPD6053 Discontinued
0.6283 Remote Similarity NPD8517 Approved
0.6283 Remote Similarity NPD8516 Approved
0.6283 Remote Similarity NPD8515 Approved
0.6283 Remote Similarity NPD8513 Phase 3
0.6265 Remote Similarity NPD4247 Clinical (unspecified phase)
0.625 Remote Similarity NPD6101 Approved
0.625 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6222 Remote Similarity NPD6929 Approved
0.6214 Remote Similarity NPD7632 Discontinued
0.6211 Remote Similarity NPD7750 Discontinued
0.6196 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6196 Remote Similarity NPD5209 Approved
0.618 Remote Similarity NPD6925 Approved
0.618 Remote Similarity NPD5776 Phase 2
0.6168 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6161 Remote Similarity NPD7328 Approved
0.6161 Remote Similarity NPD7327 Approved
0.6154 Remote Similarity NPD7332 Phase 2
0.6154 Remote Similarity NPD6931 Approved
0.6154 Remote Similarity NPD6930 Phase 2
0.6154 Remote Similarity NPD7514 Phase 3
0.614 Remote Similarity NPD8033 Approved
0.6136 Remote Similarity NPD8264 Approved
0.6136 Remote Similarity NPD8039 Approved
0.6125 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6122 Remote Similarity NPD6411 Approved
0.6111 Remote Similarity NPD7145 Approved
0.6106 Remote Similarity NPD7516 Approved
0.6104 Remote Similarity NPD342 Phase 1
0.6098 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6098 Remote Similarity NPD3197 Phase 1
0.6087 Remote Similarity NPD6902 Approved
0.6082 Remote Similarity NPD6051 Approved
0.6082 Remote Similarity NPD5370 Suspended
0.6067 Remote Similarity NPD6933 Approved
0.6061 Remote Similarity NPD6399 Phase 3
0.6053 Remote Similarity NPD8294 Approved
0.6053 Remote Similarity NPD8377 Approved
0.6038 Remote Similarity NPD6640 Phase 3
0.602 Remote Similarity NPD3168 Discontinued
0.6017 Remote Similarity NPD8074 Phase 3
0.6 Remote Similarity NPD8296 Approved
0.6 Remote Similarity NPD7503 Approved
0.6 Remote Similarity NPD8378 Approved
0.6 Remote Similarity NPD8379 Approved
0.6 Remote Similarity NPD8335 Approved
0.6 Remote Similarity NPD5282 Discontinued
0.6 Remote Similarity NPD8380 Approved
0.5963 Remote Similarity NPD6421 Discontinued
0.596 Remote Similarity NPD7087 Discontinued
0.596 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5934 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5932 Remote Similarity NPD8273 Phase 1
0.5929 Remote Similarity NPD7505 Discontinued
0.5929 Remote Similarity NPD7115 Discovery
0.5914 Remote Similarity NPD6898 Phase 1
0.5909 Remote Similarity NPD4732 Discontinued
0.5876 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5875 Remote Similarity NPD585 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8444 Approved
0.5843 Remote Similarity NPD6924 Approved
0.5843 Remote Similarity NPD6926 Approved
0.5833 Remote Similarity NPD1694 Approved
0.5833 Remote Similarity NPD6412 Phase 2
0.5833 Remote Similarity NPD6893 Approved
0.5824 Remote Similarity NPD4756 Discovery
0.5824 Remote Similarity NPD6932 Approved
0.5818 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5798 Remote Similarity NPD7507 Approved
0.5789 Remote Similarity NPD6927 Phase 3
0.578 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5773 Remote Similarity NPD6422 Discontinued
0.5766 Remote Similarity NPD2204 Approved
0.5763 Remote Similarity NPD7829 Approved
0.5763 Remote Similarity NPD7830 Approved
0.5755 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5747 Remote Similarity NPD6923 Approved
0.5747 Remote Similarity NPD6922 Approved
0.5741 Remote Similarity NPD4211 Phase 1
0.5714 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5701 Remote Similarity NPD6647 Phase 2
0.5699 Remote Similarity NPD6683 Phase 2
0.5688 Remote Similarity NPD6685 Approved
0.5686 Remote Similarity NPD7748 Approved
0.5684 Remote Similarity NPD3667 Approved
0.5682 Remote Similarity NPD7143 Approved
0.5682 Remote Similarity NPD7144 Approved
0.5679 Remote Similarity NPD6109 Phase 1
0.5673 Remote Similarity NPD7902 Approved
0.5667 Remote Similarity NPD8451 Approved
0.5664 Remote Similarity NPD8133 Approved
0.5664 Remote Similarity NPD4632 Approved
0.5663 Remote Similarity NPD4191 Approved
0.5663 Remote Similarity NPD4193 Approved
0.5663 Remote Similarity NPD4192 Approved
0.5663 Remote Similarity NPD4194 Approved
0.5656 Remote Similarity NPD7319 Approved
0.5652 Remote Similarity NPD7500 Approved
0.5644 Remote Similarity NPD7515 Phase 2
0.5638 Remote Similarity NPD7509 Discontinued
0.5638 Remote Similarity NPD7525 Registered
0.563 Remote Similarity NPD7642 Approved
0.5625 Remote Similarity NPD7116 Clinical (unspecified phase)
0.562 Remote Similarity NPD8448 Approved
0.5618 Remote Similarity NPD7151 Approved
0.5618 Remote Similarity NPD7150 Approved
0.5618 Remote Similarity NPD7152 Approved
0.5604 Remote Similarity NPD6942 Approved
0.5604 Remote Similarity NPD7339 Approved
0.5603 Remote Similarity NPD7641 Discontinued

Structure

External Identifiers

PubChem CID   11323939
ChEMBL   CHEMBL452426
ZINC  

Physicochemical Properties

Molecular Weight:  296.20
ALogP:  0.9203
MLogP:  2.89
XLogP:  2.702
# Rotatable Bonds:  9
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  21

Download Data

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