ITCMDBv1
IngredientID 24377

Ajugol

C15H24O9

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 11Ingredient: 1Reference: 1Target: 12Links: 24
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24377
Core Entity Id
30283
Source Entity Count
1
Preferred Name
Ajugol
Name En
Pubchem Id
6325127
Smiles Canonical
C[C@]1(O)C[C@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
Molecular Formula
C15H24O9
Molecular Weight
348.3480
Inchikey
VELYAQRXBJLJAK-XKKWFBPMSA-N
Inchi
InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
Isomeric Smiles
CC1(CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Cas Id
52949-83-4
Ob Score
106.1450
Mol Logp
-2.5791
Num H Donors
6
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3230
Polar Surface Area
149.0700
Molecular Volume
270.9600
Alogp
-2.8860

Names

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

Name
Leonuride(Ajugol)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leonuride(Ajugol)_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leonuridine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leonurinine_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ajugol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leonuride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leonuride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leonuride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonuride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leonuride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leonuride(Ajugol)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leonuride(Ajugol)_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leonuride(ajugol)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leonuride(ajugol)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leonuride(ajugol)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leonuride(ajugol)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonuride(ajugol)_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonuride(ajugol)_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leonuride(ajugol)_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leonuridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonuridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leonuridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leonurinine_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leonurinine_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonurinine_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leonuridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
leonurinine_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root;DesertIiving Cistanche;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Desertliving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rehmannia glutinosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL .BETA.-D-GLUCOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL .BETA.-D-GLUCOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-({5,7-DIHYDROXY-7-METHYL-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-1-YL}OXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,5R,6S)-6-(((1R,4AS,7S,7AR)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA(C)PYRAN-1-YL)OXY)-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,5R,6S)-6-(((1R,4AS,7S,7AR)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA(C)PYRAN-1-YL)OXY)-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,5R,6S)-6-[[(4aS,7S,7aR)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5R,6S)-6-{[(4AS,7S,7AR)-7-HYDROXY-7-METHYL-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-1-YL]OXY}-2-(HYDROXYMETHYL)OXANE-2,3,4,5-TETROL
Role
alias
Source
TCMBank
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL
Role
alias
Source
HERB_v2
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.,7.ALPHA.,7A.ALPHA.))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.,7.ALPHA.,7A.ALPHA.))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4a,5,6,7,7a-Hexahydro-5,7-dihydroxy-7-methylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta[c]pyran-1-yl-beta-D-glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta[c]pyran-1-yl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3W9VFT5UKU
Role
alias
Source
itcmdb_public
Preferred
No
Name
3W9VFT5UKU
Role
alias
Source
HERB_v2
Preferred
No
Name
50906-66-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
50906-66-6
Role
alias
Source
HERB_v2
Preferred
No
Name
50906-66-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
52949-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
52949-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
9077AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O554D
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O562A
Role
alias
Source
TCMBank
Preferred
No
Name
Ajugol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajugol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG01061545
Role
alias
Source
TCMBank
Preferred
No
Name
C17011
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17011
Role
alias
Source
HERB_v2
Preferred
No
Name
C17011
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80859
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:80859
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80859
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20965167
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20965167
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 256-837-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 256-837-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 256-837-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leonuride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leonuride
Role
alias
Source
HERB_v2
Preferred
No
Name
Leonuride
Role
alias
Source
SymMap_v2
Preferred
No
Name
Leonuridine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q27151361
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27151361
Role
alias
Source
HERB_v2
Preferred
No
Name
ajugol
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
leonuridine_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
leonuridine_qt
Role
alias
Source
TCMBank
Preferred
No
Name
leonuridine_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Leonuride(Ajugol)Leonuride(Ajugol)_QtLeonuridineLeonurinine_QtLeonuride地黄肉苁蓉ROU CONG RONGAdhesive Rehmannia Dried Root;DesertIiving Cistanche;Desertliving CistancheRehmannia glutinosa(1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL .BETA.-D-GLUCOPYRANOSIDE(2S,3R,4S,5S,6R)-2-({5,7-DIHYDROXY-7-METHYL-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-1-YL}OXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL(2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3S,4R,5R,6S)-6-(((1R,4AS,7S,7AR)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA(C)PYRAN-1-YL)OXY)-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL(2S,3S,4R,5R,6S)-6-[[(4aS,7S,7aR)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol(2S,3S,4R,5R,6S)-6-{[(4AS,7S,7AR)-7-HYDROXY-7-METHYL-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-1-YL]OXY}-2-(HYDROXYMETHYL)OXANE-2,3,4,5-TETROL.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL.BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.,7.ALPHA.,7A.ALPHA.))-1,4a,5,6,7,7a-Hexahydro-5,7-dihydroxy-7-methylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta[c]pyran-1-yl-beta-D-glucopyranoside3W9VFT5UKU50906-66-652949-83-49077AFAC1O554DAC1O562ABG01061545C17011CHEBI:80859DTXSID20965167EINECS 256-837-9Q27151361beta-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-leonuridine_qt2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
50906-66-652949-83-4
Herb
HBIN014990HBIN032903HBIN032904HBIN032905HBIN032906HBIN032909
Npass
NPC291309NPC68880NPC98276
Tcmid
2504728505815
Tcmsp
MOL001436MOL001437MOL003690MOL008867MOL008868
Sym Map
SMIT02394SMIT03860SMIT03861SMIT05722SMIT10081SMIT10082SMIT14212
Tcm Id
30367092
Pub Chem
632512764522946452750
Tcmbank
TCMBANKIN003789TCMBANKIN015133TCMBANKIN018104TCMBANKIN033142TCMBANKIN048040TCMBANKIN052397TCMBANKIN056347TCMBANKIN059565
Etcm Ingredient
AjugolLeonurideLeonuride(ajugol)
Itcmdb Generated
ITX-INGREDIENT-2A72F9DA1E35ITX-INGREDIENT-36D684CC0CACITX-INGREDIENT-3BDDFCF35C70ITX-INGREDIENT-5D26CD3DD951ITX-INGREDIENT-68E76ADD96CDITX-INGREDIENT-916EA50B1825ITX-INGREDIENT-D34C85E3DAFF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57393
Jx
1.66186
Jy
1.79376
Bic
0.75163
Cic
1.01102
Phi
4.99682
Sic
0.77949
Log D
-2.886
Sc 0
24
Sc 1
26
Sc 2
40
Type
Other ingredients
Alog P
-2.886
Chi 0
17.6459
Chi 1
11.2581
Chi 2
11.0278
In Ch I
InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6?,7?,8-,9?,10-,11+,12-,13?,14+,15?/m1/s1
Mol Wt
348.348
Pmi X
166.347176.082181.331
Cas Id
52949-83-4
Energy
50.173.6291.15
Sc 3 C
13
Sc 3 P
55
Smiles
C1([H])=C([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@]([H])([C@@](C([H])([H])[H])(O[H])C([H])([H])[C@]3([H])O[H])[C@@]13[H]CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OCC1(CCC2C1C(OC=C2)OC3C(C(C(C(O3)(CO)O)O)O)O)O[C@@]12([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[H])[C@]([H])(O[C@]3([C@@](O[H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[H])OC([H])=C2[H][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])([C@@](C([H])([H])[H])(O[H])C([H])([H])[C@@]3([H])O[H])[C@@]3([H])C([H])=C([H])O2)[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.59583
Chi 3 P
9.444059.44406
Chi V 0
13.1731
Chi V 1
7.94556
Chi V 2
6.89814
C Count
15
Kappa 1
18.7811
Kappa 2
6.95749
Kappa 3
3.35999
Mol Log P
-2.579099999999998
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.791
Chi 3 Ch
0
Dipole X
-0.69682-1.21531.4633
Dipole Y
-1.71471-2.001951.52265
Dipole Z
-0.826190.207460.64988
Iac Mean
1.47721
In Ch Ikey
VELYAQRXBJLJAK-MJSCJBMMSA-NVELYAQRXBJLJAK-XKKWFBPMSA-N
Is Chiral
0
Ob Score
106.145106.145112106.145112116.8709679316.87096816.8712.604749722.604752.6053.9986373.9986371823.99959.8136079859.81360859.814
Suppress
01
Tcm Name
地黄干地黄;肉苁蓉肉苁蓉
Chi V 3 C
1.3609
Chi V 3 P
5.12287
Es Sum D O
0
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
3
Hbd Count
5
Iac Total
70.9064
Jurs Rasa
0.448340.455030.46908
Jurs Rncg
0.11537
Jurs Rncs
4.400684.52434.67264
Jurs Rpcg
0.16531
Jurs Rpcs
0.758641.237781.75686
Jurs Rpsa
0.530910.544960.55165
Jurs Sasa
481.934490.226493.1
Jurs Tasa
219.789224.378226.069
Jurs Tpsa
255.865268.723270.437
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
78.425182.059484.465
Shadow Xz
49.032353.409456.0487
Shadow Yz
35.515938.830839.7158
Shadow Nu
1.922712.206112.51828
Tcm Name2
GAN DI HUANG;ROU CONG RONGROU CONG RONG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/地黄/3D/Leonuride.mol2/TCM_database/2003_3d_all/251.mol2/TCM_database/2003_3d_all/4849.mol2
Reference
2, 7, 628, 2589, 52512628
Chi V 3 Ch
0
Dipole Mag
1.79622.351122.40084
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
59.468
Es Sum Ss O
16.276
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1795
Kappa 2 Am
6.596656.59666
Kappa 3 Am
3.15022
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.99
Es Sum Dss C
0
Es Sum S Ch3
1.562
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-162.153-175.735-180.106
Jurs Dpsa 3
111.929116.385117.191
Jurs Fnsa 1
0.668230.678190.68369
Jurs Fnsa 2
-2.27924-2.31322-2.33199
Jurs Fnsa 3
-0.21009-0.21511-0.2173
Jurs Fpsa 1
0.31630.32180.33176
Jurs Fpsa 2
0.362160.368460.37987
Jurs Fpsa 3
0.020920.021760.02216
Jurs Pnsa 1
322.043334.418335.166
Jurs Pnsa 2
-1098.44-1140.65-1143.2
Jurs Pnsa 3
-101.245-106.066-106.522
Jurs Ppsa 1
155.06158.683159.89
Jurs Ppsa 3
10.319410.668310.6835
Jurs Wnsa 1
155.203164.307164.901
Jurs Wnsa 2
-529.374-560.425-562.453
Jurs Wnsa 3
-48.7934-52.22-52.3012
Jurs Wpsa 1
76.014377.056578.2465
Jurs Wpsa 3
5.088495.148725.22987
Num Pi Bonds
0
Tcm Name En
Adhesive Rehmannia Dried Root;DesertIiving Cistanche;Desertliving CistancheRehmannia glutinosa
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
151.683
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.428
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.866
Es Sum Sss Nh
0
Es Sum Ssss C
-1.257
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-2.886
Admet Ext Ppb
-19.8829
Drug Likeness
0.323
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
1
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
2.783522.793732.80063
Shadow Xyfrac
0.62640.627350.65277
Shadow Xzfrac
0.585370.60580.65372
Shadow Yzfrac
0.609920.654920.69122
Strain Energy
17.9726.6543.07
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
348.142
Molecular Sasa
492.105
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.568213.743413.9462
Shadow Ylength
9.227319.379039.4149
Shadow Zlength
5.457466.321637.0568
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1(CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Molecular Savol
426.066
Molecule Weight
186.23348.39
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.28144
Admet Solubility
0.599
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
52949-83-4Leonuride3W9VFT5UKU(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL .BETA.-D-GLUCOPYRANOSIDE(2S,3S,4R,5R,6S)-6-(((1R,4AS,7S,7AR)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA(C)PYRAN-1-YL)OXY)-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL.BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.,7.ALPHA.,7A.ALPHA.))-Leonuride
Minimized Energy
30.5532.1364.5
Molecular Weight
348.140
Molecular Volume
270.96273.37
Molecular Weight
348.34 g/mol348.346348.35
Molecule Formula
C15H24O9
Num Macro Chains
0
Molecular Formula
C15H24O9
Molecular Formula
C15H24O9
Molecular Formula
C15H24O9
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5722.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
247.753
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.322
Admet Ext Hepatotoxic
-7.3782
Admet Unknown Alog P98
0
Molecular Surface Area
329.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
149.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.503
Admet Ext Ppb Applicability#Md
12.3243
Fda Maximum Daily Dose (Fdamdd)
0.0230.0260.406
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4394
Admet Ext Ppb Applicability#Mdpvalue
0.043166
Molecular Fractional Polar Surface Area
0.452
Admet Ext Hepatotoxic Applicability#Md
11.6043
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000099e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000763
Quantitative Estimate Of Drug Likeness（Qed）
0.323