ITCMDBv1
IngredientID 22887

Isopteryxin

C21H22O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Target: 13Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22887
Core Entity Id
28625
Source Entity Count
1
Preferred Name
Isopteryxin
Name En
Pubchem Id
124397517
Smiles Canonical
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Molecular Formula
C21H22O7
Molecular Weight
386.4000
Inchikey
XGPBRZDOJDLKOT-BDWBDONCSA-N
Inchi
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Cas Id
Ob Score
13.9377
Mol Logp
3.4462
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.4530
Polar Surface Area
61.8300
Molecular Volume
282.2800
Alogp
3.5020

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+-)praeruptorin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+-)praeruptorin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+-)praeruptorin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-angeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-angeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-angeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-Praeruptorin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dl-praeruptorin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dl-praeruptorin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopteryxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopteryxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopteryxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Praeruptorin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Praeruptorin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dl-praeruptorin a
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
南岭前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白花前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NAN LING QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nanling Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
QIAN HU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Praeruptorin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
( inverted exclamation markA)-Praeruptorin A
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Praeruptorin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Praeruptorin A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Isopteryxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Isopteryxin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-pareruptorin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-pareruptorin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
(10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate (9R-(9alpha(Z),10alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate (9R-(9alpha(Z),10alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
14017-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
14017-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9R-(9alpha(Z),10alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9R-(9alpha(Z),10alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-angeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
alias
Source
TCMBank
Preferred
No
Name
73069-25-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
73069-25-7
Role
alias
Source
HERB_v2
Preferred
No
Name
73069-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
73069-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
81740-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
81740-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZRS
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-268477
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-268477
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 7247
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7247
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3577347
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3577347
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-050267
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-050267
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3342I13
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3342I13
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563460
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563460
Role
alias
Source
HERB_v2
Preferred
No
Name
Pd-Ia
Role
alias
Source
TCMBank
Preferred
No
Name
Pd-Ia
Role
alias
Source
HERB_v2
Preferred
No
Name
Pd-Ia
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[9-[(Z)-but-2-enyl]-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
dl-praeruptorin A
Role
alias
Source
TCMBank
Preferred
No
Name
isopteryxin
Role
alias
Source
TCMBank
Preferred
No
Name
praeruptorin A
Role
alias
Source
TCMBank
Preferred
No
Name
s9315
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9315
Role
alias
Source
HERB_v2
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+-)praeruptorin a(-)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin(?)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin3'-angeloyloxy-4'-acetoxy-3',4'-dihydroseselinDl-Praeruptorin APraeruptorin A前胡南岭前胡白花前胡BAI HUA QIAN HUNAN LING QIAN HUPeucedanum praeruptorumNanling HogfennelQIAN HUWhiteflower Hogfennel( inverted exclamation markA)-Praeruptorin A(+)-Praeruptorin A(-)-Isopteryxin(-)-pareruptorin-A(10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 2-methylbut-2-enoate(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate (9R-(9alpha(Z),10alpha))-10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbut-2-enoate14017-71-12-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9R-(9alpha(Z),10alpha))-2-Butenoic acid, 2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-73069-25-773069-27-981740-05-8AC1NSZRSCCG-268477CCRIS 7247CHEMBL3577347DB-050267HMS3342I13MLS000563460Pd-Ia[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate[(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate[9-[(Z)-but-2-enyl]-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetates93159.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
73069-25-7
Hit
C1154
Herb
HBIN007980HBIN009715HBIN009716HBIN024317HBIN031088HBIN040642HBIN040643
Npass
NPC126615NPC195343NPC297472NPC85295
Tcmid
116341774730360476
Tcmsp
MOL003486MOL011436MOL013079
Sym Map
SMIT05547SMIT13777SMIT17300
Tcm Id
1066112189121901219112255141221412314373155331579216225167291673017430174319921992299239924992599269987
Pub Chem
1243975171269696101396464138347601383476073834761254468415731893879821539
Tcmbank
TCMBANKIN016345TCMBANKIN022397TCMBANKIN022839TCMBANKIN023049TCMBANKIN026034TCMBANKIN028909TCMBANKIN053927TCMBANKIN059383
Etcm Ingredient
(+)-praeruptorin APraeruptorin Adl-praeruptorin a
Itcmdb Generated
ITX-INGREDIENT-10457C5358A7ITX-INGREDIENT-2D47F23CEDD3ITX-INGREDIENT-5905442DAA8BITX-INGREDIENT-5B34EF688004ITX-INGREDIENT-77D664E3D7E3ITX-INGREDIENT-9C821EB087E6ITX-INGREDIENT-CA8B91658F29ITX-INGREDIENT-F560649A8897

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.994674.05366
Jx
2.050362.083532.09758
Jy
2.17852.200062.21278
Bic
0.761190.79679
Cic
0.590190.81267
Phi
4.732455.44912
Sic
0.830950.8729
Log D
3.5023.522
Sc 0
2528
Sc 1
2730
Sc 2
4045
Type
Other ingredients
Alog P
3.5023.522
Chi 0
18.189920.6375
Chi 1
11.830513.1351
Chi 2
11.491812.9481
In Ch I
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m0/s1InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
Mol Wt
386.4000000000001
Pmi X
204.924214.078314.936
Energy
33.5640.0840.95
Sc 3 C
1214
Sc 3 P
5359
Smiles
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)Cc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(OC(C([H])([H])[H])=O)[C@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c13c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(OC(\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])=O)[C@]([H])(OC(C([H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])O3)c13c12c([C@]([H])(OC(C([H])([H])[H])=O)[C@]([H])(C([H])([H])\C(=C([H])/C([H])([H])[H])[H])C(C([H])([H])[H])(C([H])([H])[H])O1)c3c(C([H])=C([H])C(=O)O3)c([H])c2[H]
Zagreb
134150
37 Flag
37
Chi 3 C
2.581863.05326
Chi 3 P
10.04528.67278
Chi V 0
14.867216.3992
Chi V 1
8.37388.90659
Chi V 2
6.796937.18329
C Count
21
Kappa 1
19.753122.68
Kappa 2
7.934999.01333
Kappa 3
4.135274.85492
Mol Log P
3.446200000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.60395.012
Chi 3 Ch
0
Dipole X
1.204751.735233.66474
Dipole Y
0.595933.199755.00159
Dipole Z
-0.583290.331680.87053
Iac Mean
1.381061.4439
In Ch Ikey
XGPBRZDOJDLKOT-CIRUDOSSSA-NXGPBRZDOJDLKOT-IZZDOVSWSA-NXGPBRZDOJDLKOT-JZWAJAMXSA-NXGPBRZDOJDLKOT-NXIDYTHLSA-NXGPBRZDOJDLKOT-UHFFFAOYSA-NXGPBRZDOJDLKOT-YRCPKEQFSA-N
Is Chiral
0
Ob Score
13.937664313.937664; 46.45687613.93846.4568757646.457
Suppress
01
Tcm Name
分叉当归前胡南岭前胡白花前胡
Admet Bbb
-0.037-0.458
Chi V 3 C
1.311291.44749
Chi V 3 P
4.622754.68777
Es Sum D O
23.53436.08536.11
Es Sum T N
0
E Adj Equ
363.865422.096
E Adj Mag
505.754584.267
Hba Count
57
Hbd Count
0
Iac Total
64.9172.1951
Jurs Rasa
0.770780.772870.79717
Jurs Rncg
0.142840.17871
Jurs Rncs
1.377511.561181.68509
Jurs Rpcg
0.196290.28502
Jurs Rpcs
1.706751.848982.61597
Jurs Rpsa
0.202820.227120.22921
Jurs Sasa
515.67553.133554.633
Jurs Tasa
411.078427.501
Jurs Tpsa
104.593125.631127.131
Num Atoms
2528
Num Bonds
2730
Num Rings
3
Shadow Xy
86.854696.625597.4878
Shadow Xz
54.279154.735758.7645
Shadow Yz
42.104542.454750.1127
Shadow Nu
2.033612.066252.37455
Tcm Name2
BAI HUA QIAN HUFEN CHA DANG GUINAN LING QIAN HUPeucedanum praeruptorum
V Adj Equ
265.211305.631
V Adj Mag
310.764354.413
Mol2 Path
/TCM_database/2003_3d_all/140.mol2/TCM_database/2003_3d_all/6999.mol2/TCM_database/2007_3d_all/11637.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum praeruptorum/Structure/(+)-praeruptorin A.mol2
Reference
3734454658, 5501
Chi V 3 Ch
0
Dipole Mag
1.465193.655066.26131
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
17.34522.66222.669
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.733720.2885
Kappa 2 Am
6.671557.52028
Kappa 3 Am
3.354613.91077
Num Hdonors
0
Num Chains
68
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
23
Es Count T N
0
Es Sum Aa Ch
3.4573.463.672
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.6151.6232.384
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.5344.5377.061
Es Sum Dss C
-0.827-1.253-1.266
Es Sum S Ch3
7.2858.0788.086
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.678-262.386-272.479
Jurs Dpsa 3
46.420551.415852.2658
Jurs Fnsa 1
0.736540.737240.7463
Jurs Fnsa 2
-1.39971-1.73693-1.75996
Jurs Fnsa 3
-0.0771-0.0776-0.07782
Jurs Fpsa 1
0.253690.262750.26345
Jurs Fpsa 2
0.267760.37540.38985
Jurs Fpsa 3
0.01220.015850.01664
Jurs Pnsa 1
380.174408.509412.806
Jurs Pnsa 2
-721.788-963.357-973.489
Jurs Pnsa 3
-40.1252-42.6465-43.035
Jurs Ppsa 1
135.496140.327146.123
Jurs Ppsa 3
6.295278.769349.23083
Jurs Wnsa 1
196.044226.573228.336
Jurs Wnsa 2
-372.205-534.309-538.469
Jurs Wnsa 3
-20.6914-23.5892-23.8686
Jurs Wpsa 1
69.871377.619381.0448
Jurs Wpsa 3
3.246284.85065.11972
Num Pi Bonds
0
Tcm Name En
Furcate Angelica*Nanling Hogfennel QIAN HUWhiteflower Hogfennel
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
61.39187.622
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
34
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
00.674
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.669-1.958
Es Sum Sss Nh
0
Es Sum Ssss C
-0.547-0.99-1.001
Es Sum Ssss N
0
Nplus O Count
57
Num H Donors
0
Admet Alog P98
3.5023.522
Admet Ext Ppb
0.0067750.9680662.34409
Drug Likeness
0.453
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
34
Es Count Dss C
24
Es Count S Ch3
45
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
2528
Rad Of Gyration
3.157583.315233.58283
Shadow Xyfrac
0.665570.666660.67064
Shadow Xzfrac
0.594640.607260.6172
Shadow Yzfrac
0.661150.689390.71324
Strain Energy
24.430.2830.69
Es Count Ss Ch2
01
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
342.147386.137
Molecular Sasa
542.54577.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.480113.538815.3186
Shadow Ylength
10.76969.546029.5657
Shadow Zlength
6.451136.523956.65749
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC/C=C(/C)\C(=O)O[C@@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC/C=C(/C)\C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC/C=C(\C)/C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CCC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Molecular Savol
476.817508.244
Molecule Weight
386.43
Num Atom Classes
2427
Num Bridge Bonds
0
Num H Acceptors
57
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.67027-4.29128-4.56169
Admet Solubility
-4.963-4.968-4.978
Canonical Smiles
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Herb Alias Names
Pd-Ia81740-05-810-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl esterPraeruptorin A(+)-Praeruptorin A(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate(-)-Isopteryxin73069-25-7
Minimized Energy
10.269.169.8
Molecular Weight
342.150386.140
Molecular Volume
282.28311.1
Molecular Weight
342.386386.395386.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O5C21H22O7
Molecular Formula
C20H22O5C21H22O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
2528
Num Explicit Bonds
2730
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5547.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
45
Molecular Polar Sasa
121.29288.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.821-4.822-5.147
Admet Ext Hepatotoxic
-2.63295-3.09112-4.318
Admet Unknown Alog P98
0
Molecular Surface Area
356.02397.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
57
Molecular Polar Surface Area
61.8388.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1620.21
Admet Ext Ppb Applicability#Md
13.22513.728113.8276
Fda Maximum Daily Dose (Fdamdd)
0.0770.0810.183
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
14.305615.1104
Admet Ext Ppb Applicability#Mdpvalue
0.0002240.0003440.002524
Molecular Fractional Polar Surface Area
0.1730.221
Admet Ext Hepatotoxic Applicability#Md
13.394113.6357
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000021.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.4530.476