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 ; |
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* |
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 |
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 |
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 |
PubChem CID   | 92155 |
ChEMBL   | CHEMBL455613 |
ZINC   |
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 |