Natural Product: NPC127944

Natural Product ID:  NPC127944
Common Name:   Hop-22(29)-Ene
IUPAC Name:   (3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
Synonyms:  
Molecular Formula:   C30H50
Standard InCHIKey:  HHXYJYBYNZMZKX-PYQRSULMSA-N
Standard InCHI:  InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
Canonical SMILES:  CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   BGC0000663 ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1639 Pyrrosia lingua Species Polypodiaceae Eukaryota TCM_Taiwan*
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota TCM_Taiwan*
NPO29331 Pyrrosia sheareri Species Polypodiaceae Eukaryota TCM_Taiwan*
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota TCM_Taiwan*
NPO8680 Polypodium niponicum Species Polypodiaceae Eukaryota TCM_Taiwan*
NPO5238 Salvia pubescens Species Lamiaceae Eukaryota UNPD*
NPO13678 Melicope sessiliflora Species Rutaceae Eukaryota UNPD*
NPO8194 Prinsepiae nux NA NA NA TCMSP*
NPO29673 Drynariae rhizoma NA NA NA TCMSP*
NPO29704 Pyrrosiae folium NA NA NA TCMSP*
NPO19864 Fortunes bossfern rhizome NA NA NA TCMSP*
NPO3590 Acanthus mollis Species Acanthaceae Eukaryota UNPD*
NPO14586 Baccharis crispa Species Asteraceae Eukaryota UNPD*
NPO282 Crepis pulchra Species Asteraceae Eukaryota UNPD*
NPO6490 Chromolaena laevigata Species Asteraceae Eukaryota UNPD*
NPO12550 Mikania decora Species Asteraceae Eukaryota UNPD*
NPO4529 Gomphidius rutilus Species Gomphidiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1887 Organism Phytophthora cactorum Phytophthora cactorum Activity = 30 mm 10.1021/np50014a012

  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 NPC127944 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
0.8182 Intermediate Similarity NPC469770
0.8182 Intermediate Similarity NPC123194
0.8033 Intermediate Similarity NPC43300
0.7959 Intermediate Similarity NPC193180
0.7759 Intermediate Similarity NPC469769
0.7755 Intermediate Similarity NPC103290
0.7736 Intermediate Similarity NPC22765
0.75 Intermediate Similarity NPC474416
0.746 Intermediate Similarity NPC39462
0.746 Intermediate Similarity NPC168824
0.746 Intermediate Similarity NPC189917
0.746 Intermediate Similarity NPC107704
0.746 Intermediate Similarity NPC96812
0.7451 Intermediate Similarity NPC141777
0.7451 Intermediate Similarity NPC227670
0.7451 Intermediate Similarity NPC166362
0.7407 Intermediate Similarity NPC17518
0.7302 Intermediate Similarity NPC476737
0.7302 Intermediate Similarity NPC27243
0.7255 Intermediate Similarity NPC105246
0.7255 Intermediate Similarity NPC190232
0.7222 Intermediate Similarity NPC124851
0.7206 Intermediate Similarity NPC192638
0.7206 Intermediate Similarity NPC159497
0.7206 Intermediate Similarity NPC62657
0.7206 Intermediate Similarity NPC25511
0.717 Intermediate Similarity NPC229403
0.717 Intermediate Similarity NPC49088
0.7121 Intermediate Similarity NPC477857
0.7101 Intermediate Similarity NPC212879
0.7101 Intermediate Similarity NPC240235
0.7101 Intermediate Similarity NPC178383
0.7101 Intermediate Similarity NPC104387
0.7101 Intermediate Similarity NPC231256
0.7077 Intermediate Similarity NPC176107
0.7049 Intermediate Similarity NPC474455
0.7049 Intermediate Similarity NPC474420
0.7049 Intermediate Similarity NPC474454
0.7037 Intermediate Similarity NPC323445
0.7015 Intermediate Similarity NPC477856
0.7015 Intermediate Similarity NPC214770
0.7 Intermediate Similarity NPC14112
0.7 Intermediate Similarity NPC278091
0.7 Intermediate Similarity NPC93662
0.7 Intermediate Similarity NPC86305
0.7 Intermediate Similarity NPC474457
0.7 Intermediate Similarity NPC78067
0.6984 Remote Similarity NPC474086
0.697 Remote Similarity NPC20610
0.6964 Remote Similarity NPC476681
0.6964 Remote Similarity NPC200129
0.6949 Remote Similarity NPC470893
0.6923 Remote Similarity NPC92327
0.6912 Remote Similarity NPC111234
0.6901 Remote Similarity NPC202540
0.6901 Remote Similarity NPC119355
0.6901 Remote Similarity NPC68828
0.6901 Remote Similarity NPC248830
0.6901 Remote Similarity NPC212241
0.6866 Remote Similarity NPC182815
0.6863 Remote Similarity NPC246165
0.6863 Remote Similarity NPC227632
0.6863 Remote Similarity NPC62086
0.6863 Remote Similarity NPC78551
0.6857 Remote Similarity NPC293803
0.6852 Remote Similarity NPC86683
0.6812 Remote Similarity NPC195489
0.6806 Remote Similarity NPC42853
0.6806 Remote Similarity NPC102708
0.6806 Remote Similarity NPC63020
0.6792 Remote Similarity NPC51762
0.6792 Remote Similarity NPC23145
0.6792 Remote Similarity NPC90506
0.6792 Remote Similarity NPC90803
0.6792 Remote Similarity NPC474118
0.6792 Remote Similarity NPC192529
0.6765 Remote Similarity NPC45296
0.6765 Remote Similarity NPC40574
0.6765 Remote Similarity NPC475728
0.6765 Remote Similarity NPC159577
0.6765 Remote Similarity NPC35734
0.6765 Remote Similarity NPC282593
0.6721 Remote Similarity NPC474415
0.6721 Remote Similarity NPC173815
0.6721 Remote Similarity NPC475696
0.6721 Remote Similarity NPC474528
0.6716 Remote Similarity NPC82477
0.6716 Remote Similarity NPC142754
0.6716 Remote Similarity NPC296697
0.6716 Remote Similarity NPC39157
0.6716 Remote Similarity NPC160209
0.6714 Remote Similarity NPC254509
0.6714 Remote Similarity NPC5046
0.6714 Remote Similarity NPC49168
0.6714 Remote Similarity NPC196358
0.6714 Remote Similarity NPC145552
0.6712 Remote Similarity NPC472742
0.6712 Remote Similarity NPC475727
0.6712 Remote Similarity NPC49599
0.6712 Remote Similarity NPC80297
0.6712 Remote Similarity NPC192744
0.6712 Remote Similarity NPC305835
0.6712 Remote Similarity NPC116119
0.6712 Remote Similarity NPC49627
0.6712 Remote Similarity NPC201459
0.6667 Remote Similarity NPC115023
0.6667 Remote Similarity NPC470078
0.6667 Remote Similarity NPC164045
0.6667 Remote Similarity NPC21773
0.6622 Remote Similarity NPC475679
0.6622 Remote Similarity NPC304194
0.662 Remote Similarity NPC185536
0.662 Remote Similarity NPC200243
0.662 Remote Similarity NPC70982
0.662 Remote Similarity NPC3403
0.662 Remote Similarity NPC230704
0.6618 Remote Similarity NPC286814
0.6613 Remote Similarity NPC162685
0.6613 Remote Similarity NPC324944
0.6571 Remote Similarity NPC279241
0.6571 Remote Similarity NPC303613
0.6571 Remote Similarity NPC474228
0.6571 Remote Similarity NPC251705
0.6571 Remote Similarity NPC472506
0.6567 Remote Similarity NPC20181
0.6567 Remote Similarity NPC220210
0.6557 Remote Similarity NPC318036
0.6533 Remote Similarity NPC103754
0.6533 Remote Similarity NPC474484
0.6528 Remote Similarity NPC246445
0.6528 Remote Similarity NPC91573
0.6528 Remote Similarity NPC237460
0.6522 Remote Similarity NPC307176
0.6508 Remote Similarity NPC475716
0.65 Remote Similarity NPC476683
0.6479 Remote Similarity NPC472503
0.6479 Remote Similarity NPC476736
0.6479 Remote Similarity NPC308440
0.6479 Remote Similarity NPC476904
0.6438 Remote Similarity NPC91665
0.6438 Remote Similarity NPC66105
0.6438 Remote Similarity NPC331618
0.6438 Remote Similarity NPC474230
0.6438 Remote Similarity NPC257191
0.6429 Remote Similarity NPC265789
0.6429 Remote Similarity NPC301226
0.6429 Remote Similarity NPC190035
0.6429 Remote Similarity NPC234707
0.6418 Remote Similarity NPC176171
0.6418 Remote Similarity NPC474456
0.6418 Remote Similarity NPC323005
0.6415 Remote Similarity NPC473614
0.64 Remote Similarity NPC474509
0.6393 Remote Similarity NPC184819
0.6389 Remote Similarity NPC28657
0.6389 Remote Similarity NPC304309
0.6389 Remote Similarity NPC471723
0.6389 Remote Similarity NPC141071
0.6389 Remote Similarity NPC134847
0.6389 Remote Similarity NPC255650
0.6389 Remote Similarity NPC103822
0.6389 Remote Similarity NPC162742
0.6389 Remote Similarity NPC288035
0.6389 Remote Similarity NPC136188
0.6389 Remote Similarity NPC22105
0.6389 Remote Similarity NPC257347
0.6389 Remote Similarity NPC230301
0.6389 Remote Similarity NPC285893
0.6377 Remote Similarity NPC139397
0.6364 Remote Similarity NPC246956
0.6364 Remote Similarity NPC175410
0.6364 Remote Similarity NPC5280
0.6364 Remote Similarity NPC472743
0.6364 Remote Similarity NPC472740
0.6364 Remote Similarity NPC475726
0.6364 Remote Similarity NPC202189
0.6364 Remote Similarity NPC473742
0.6351 Remote Similarity NPC477819
0.6351 Remote Similarity NPC302041
0.6351 Remote Similarity NPC167037
0.6351 Remote Similarity NPC31828
0.6351 Remote Similarity NPC6978
0.6351 Remote Similarity NPC477817
0.6351 Remote Similarity NPC285761
0.6351 Remote Similarity NPC244385
0.6351 Remote Similarity NPC85346
0.6351 Remote Similarity NPC138621
0.6351 Remote Similarity NPC472342
0.6351 Remote Similarity NPC301707
0.6351 Remote Similarity NPC65897
0.6338 Remote Similarity NPC36310
0.6338 Remote Similarity NPC211009
0.6338 Remote Similarity NPC470044
0.6338 Remote Similarity NPC470045
0.6338 Remote Similarity NPC161187
0.6338 Remote Similarity NPC244708
0.6338 Remote Similarity NPC474743
0.6338 Remote Similarity NPC330659
0.6338 Remote Similarity NPC474488
0.6308 Remote Similarity NPC147524

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC127944 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
0.7255 Intermediate Similarity NPD1799 Clinical (unspecified phase)
0.6765 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6765 Remote Similarity NPD6939 Phase 2
0.6667 Remote Similarity NPD4243 Approved
0.6522 Remote Similarity NPD4747 Approved
0.6479 Remote Similarity NPD4785 Approved
0.6479 Remote Similarity NPD4784 Approved
0.6471 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6389 Remote Similarity NPD7339 Approved
0.6389 Remote Similarity NPD6942 Approved
0.6377 Remote Similarity NPD4137 Phase 3
0.6286 Remote Similarity NPD4691 Approved
0.625 Remote Similarity NPD5733 Approved
0.6203 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6184 Remote Similarity NPD7525 Registered
0.6164 Remote Similarity NPD4190 Phase 3
0.6164 Remote Similarity NPD5275 Approved
0.6143 Remote Similarity NPD6923 Approved
0.6143 Remote Similarity NPD6922 Approved
0.6056 Remote Similarity NPD7143 Approved
0.6056 Remote Similarity NPD7144 Approved
0.6027 Remote Similarity NPD4058 Approved
0.6027 Remote Similarity NPD4687 Approved
0.5972 Remote Similarity NPD5276 Approved
0.5972 Remote Similarity NPD7150 Approved
0.5972 Remote Similarity NPD7152 Approved
0.5972 Remote Similarity NPD7151 Approved
0.5949 Remote Similarity NPD4788 Approved
0.5932 Remote Similarity NPD8262 Approved
0.5867 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5844 Remote Similarity NPD7645 Phase 2
0.5844 Remote Similarity NPD4195 Approved
0.5811 Remote Similarity NPD6924 Approved
0.5811 Remote Similarity NPD6926 Approved
0.5765 Remote Similarity NPD8034 Phase 2
0.5765 Remote Similarity NPD8035 Phase 2
0.5679 Remote Similarity NPD4786 Approved
0.5658 Remote Similarity NPD6933 Approved
0.5625 Remote Similarity NPD4223 Phase 3
0.5625 Remote Similarity NPD4221 Approved
0.561 Remote Similarity NPD5329 Approved

Structure

External Identifiers

PubChem CID   92155
ChEMBL   CHEMBL455613
ZINC  

Physicochemical Properties

Molecular Weight:  410.39
ALogP:  3.9976
MLogP:  4.76
XLogP:  14.408
# Rotatable Bonds:  8
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  30

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs