ITCMDBv1
IngredientID 34255

Swertiamarin

C16H22O10

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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: 12Ingredient: 1Reference: 1Target: 3Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34255
Core Entity Id
41271
Source Entity Count
1
Preferred Name
Swertiamarin
Name En
Pubchem Id
442435
Smiles Canonical
C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O
Molecular Formula
C16H22O10
Molecular Weight
374.3420
Inchikey
HEYZWPRKKUGDCR-QBXMEVCASA-N
Inchi
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
Isomeric Smiles
C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
17388-39-5
Ob Score
2.5776
Mol Logp
-2.4767
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.2640
Polar Surface Area
155.1300
Molecular Volume
277.8200
Alogp
-2.3810

Names

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

Name
Swertiamarin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Swertiamarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Swertiamarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Swertiamarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Swertiamarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertiamarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Swertiamarin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Swertiamarin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertiamarin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Swertiamarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Swertiamarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertiamarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
swertiamarin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
swertiamarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
秦艽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西南獐牙菜;毛獐牙菜;滇龙胆;粗壮龙胆;大籽獐牙菜;川东獐牙菜;龙胆;当药;苞萼獐牙菜;簇花獐牙菜;其瑞塔獐牙菜;头花龙胆;斜茎獐牙菜;贵州獐牙菜;獐牙菜;粗茎秦艽;显脉獐牙菜;狭叶獐牙菜;红花龙胆;东北龙胆;日本獐芽草;浙江獐牙菜;红直獐牙菜;抱茎獐牙菜;紫红獐牙菜;其瑞塔獐牙菜;淡黄獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI NAN ZHANG YA CAI;MAO ZHANG YA CAI;DIAN LONG DAN;CU ZHUANG LONG DAN;DA ZI ZHANG YA CAI;CHUAN DONG ZHANG YA CAI;LONG DAN;DANG YAO;BAO E ZHANG YA CAI;CU HUA ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;TOU HUA LONG DAN;XIE JING ZHANG YA CAI;GUI ZHOU ZHANG YA CAI;ZHANG YA CAI;CU JING QIN JIAO;XIAN MAI ZHANG YA CAI;XIA YE ZHANG YA CAI;HONG HUA LONG DAN;DONG BEI LONG DAN;RI BEN ZHANG YA CAI;ZHE JIANG ZHANG YA CAI;HONG ZHI ZHANG YA CAI;BAO JING ZHANG YA CAI;ZI HONG ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;DAN HUANG ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
粗茎秦艽Gentiana crassicaulis;麻花秦艽Gentiana straminea;小秦艽Gentiana dahurica;秦艽 Gentiana macrophylla
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf gentian root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Surrounded Swertia;Pubescent Swertia;Rigescent Gentian;Robust Gentian*;Bigseed Swertia;E.Chuan Swertia;Rough Gentian;Chinese Swertia*;Calycin Swertia;Fascicled Swertia*;Chirata Swertia*;Headflower Gentian;Spreading Swertia* ;Guizhou Swertia*;FaIse Chinese Swertia;Thickstem Gentian;Veined Swertia*;Narrowleaf Swertia;Redflower Gentian;Linearleaf Gentian;Japanese Swertia* ;Zhejiang Swertia*;Redspot Swertia;Amplexicaul Swertia;Scarlet Swertia;Chirata Swertia*;Yellowish Swertia*;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,5R,6S)-4a-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,5R,6S)-4a-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,5R,6S)-4a-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,5R,6S)-5-ethenyl-4a-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
17388-39-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17388-39-5
Role
alias
Source
TCMBank
Preferred
No
Name
17388-39-5
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000546
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016034281
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0055278
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0055278
Role
alias
Source
HERB_v2
Preferred
No
Name
C09800
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000871
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD07783984
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07783984
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473253
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473253
Role
alias
Source
itcmdb_public
Preferred
No
Name
SWERTAMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SWERTAMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiamarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Swertiamarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiamarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiamarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Swertiamarine_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiamarine_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Swertiamarine_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Swertiamaroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiamaroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Swertimarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertimarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4038595T7Y
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4038595T7Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
iridiod monoterpenoid
Role
alias
Source
TCMBank
Preferred
No
Name
swertiamarin
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Swertiamarin_QtSwertiamarine秦艽西南獐牙菜;毛獐牙菜;滇龙胆;粗壮龙胆;大籽獐牙菜;川东獐牙菜;龙胆;当药;苞萼獐牙菜;簇花獐牙菜;其瑞塔獐牙菜;头花龙胆;斜茎獐牙菜;贵州獐牙菜;獐牙菜;粗茎秦艽;显脉獐牙菜;狭叶獐牙菜;红花龙胆;东北龙胆;日本獐芽草;浙江獐牙菜;红直獐牙菜;抱茎獐牙菜;紫红獐牙菜;其瑞塔獐牙菜;淡黄獐牙菜XI NAN ZHANG YA CAI;MAO ZHANG YA CAI;DIAN LONG DAN;CU ZHUANG LONG DAN;DA ZI ZHANG YA CAI;CHUAN DONG ZHANG YA CAI;LONG DAN;DANG YAO;BAO E ZHANG YA CAI;CU HUA ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;TOU HUA LONG DAN;XIE JING ZHANG YA CAI;GUI ZHOU ZHANG YA CAI;ZHANG YA CAI;CU JING QIN JIAO;XIAN MAI ZHANG YA CAI;XIA YE ZHANG YA CAI;HONG HUA LONG DAN;DONG BEI LONG DAN;RI BEN ZHANG YA CAI;ZHE JIANG ZHANG YA CAI;HONG ZHI ZHANG YA CAI;BAO JING ZHANG YA CAI;ZI HONG ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;DAN HUANG ZHANG YA CAI粗茎秦艽Gentiana crassicaulis;麻花秦艽Gentiana straminea;小秦艽Gentiana dahurica;秦艽 Gentiana macrophyllaLargeleaf gentian rootSurrounded Swertia;Pubescent Swertia;Rigescent Gentian;Robust Gentian*;Bigseed Swertia;E.Chuan Swertia;Rough Gentian;Chinese Swertia*;Calycin Swertia;Fascicled Swertia*;Chirata Swertia*;Headflower Gentian;Spreading Swertia* ;Guizhou Swertia*;FaIse Chinese Swertia;Thickstem Gentian;Veined Swertia*;Narrowleaf Swertia;Redflower Gentian;Linearleaf Gentian;Japanese Swertia* ;Zhejiang Swertia*;Redspot Swertia;Amplexicaul Swertia;Scarlet Swertia;Chirata Swertia*;Yellowish Swertia*;(4aR,5R,6S)-4a-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one(4aR,5R,6S)-4a-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one(4aR,5R,6S)-4a-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one(4aR,5R,6S)-5-ethenyl-4a-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one17388-39-5ACon1_000546AKOS016034281BRN 0055278C09800MEGxp0_000871MFCD07783984MLS002473253SWERTAMARINSwertiamarine_qtSwertiamarosideSwertimarineUNII-4038595T7Yiridiod monoterpenoid15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
17388-39-5
Herb
HBIN045185HBIN045186HBIN045187
Npass
NPC15924NPC4460
Tcmid
2049332531
Tcmsp
MOL000644MOL003166
Sym Map
SMIT03194SMIT05292SMIT17835
Tcm Id
23987692
Pub Chem
442435
Tcmbank
TCMBANKIN007838TCMBANKIN053249TCMBANKIN054586TCMBANKIN058028
Etcm Ingredient
SwertiamarinSwertiamarine
Itcmdb Generated
ITX-INGREDIENT-4F66690D1248ITX-INGREDIENT-7184812540E2ITX-INGREDIENT-81396D923C15ITX-INGREDIENT-925FEFF5D65B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.89199
Jx
1.70088
Jy
1.84483
Bic
0.78559
Cic
0.80844
Phi
5.5837
Sic
0.828
Log D
-2.381
Sc 0
26
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
-2.381
Chi 0
19.0601
Chi 1
12.3287
Chi 2
11.3112
In Ch I
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
Mol Wt
374.342
Pmi X
177.084194.505
Cas Id
17388-39-5
Energy
29.2633.91
Sc 3 C
13
Sc 3 P
60
Smiles
C1([H])([H])OC(=O)C(=C([H])O[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]3([H])C([H])=C([H])[H])[C@@]3(O[H])C1([H])[H]C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])=C([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])OC3=O)C3=C([H])O2)[C@]1([H])O[H]
Zagreb
140
37 Flag
37
Chi 3 C
2.24152
Chi 3 P
10.4944
Chi V 0
13.8019
Chi V 1
8.17296
Chi V 2
6.44101
C Count
16
Kappa 1
20.727
Kappa 2
8.16326
Kappa 3
3.68
Mol Log P
-2.476699999999997
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.302
Chi 3 Ch
0
Dipole X
-1.223676.44175
Dipole Y
-4.832127.65034
Dipole Z
-0.91703-1.02925
Iac Mean
1.51565
In Ch Ikey
HEYZWPRKKUGDCR-QBXMEVCASA-N
Is Chiral
0
Ob Score
2.5775612.5775612852.57821.9038269721.90382721.904
Suppress
01
Tcm Name
秦艽西南獐牙菜;毛獐牙菜;滇龙胆;粗壮龙胆;大籽獐牙菜;川东獐牙菜;龙胆;当药;苞萼獐牙菜;簇花獐牙菜;其瑞塔獐牙菜;头花龙胆;斜茎獐牙菜;贵州獐牙菜;獐牙菜;粗茎秦艽;显脉獐牙菜;狭叶獐牙菜;红花龙胆;东北龙胆;日本獐芽草;浙江獐牙菜;红直獐牙菜;抱茎獐牙菜;紫红獐牙菜;其瑞塔獐牙菜;淡黄獐牙菜
Chi V 3 C
1.01255
Chi V 3 P
4.93797
Es Sum D O
11.845
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
5
Hbd Count
4
Iac Total
72.7514
Jurs Rasa
0.465350.46578
Jurs Rncg
0.10703
Jurs Rncs
4.541555.34435
Jurs Rpcg
0.18673
Jurs Rpcs
1.262841.30794
Jurs Rpsa
0.534210.53464
Jurs Sasa
513.31520.093
Jurs Tasa
238.869242.251
Jurs Tpsa
274.441277.842
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
90.986691.188
Shadow Xz
50.660152.9265
Shadow Yz
35.308537.1692
Shadow Nu
2.537822.60857
Tcm Name2
XI NAN ZHANG YA CAI;MAO ZHANG YA CAI;DIAN LONG DAN;CU ZHUANG LONG DAN;DA ZI ZHANG YA CAI;CHUAN DONG ZHANG YA CAI;LONG DAN;DANG YAO;BAO E ZHANG YA CAI;CU HUA ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;TOU HUA LONG DAN;XIE JING ZHANG YA CAI;GUI ZHOU ZHANG YA CAI;ZHANG YA CAI;CU JING QIN JIAO;XIAN MAI ZHANG YA CAI;XIA YE ZHANG YA CAI;HONG HUA LONG DAN;DONG BEI LONG DAN;RI BEN ZHANG YA CAI;ZHE JIANG ZHANG YA CAI;HONG ZHI ZHANG YA CAI;BAO JING ZHANG YA CAI;ZI HONG ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;DAN HUANG ZHANG YA CAI粗茎秦艽Gentiana crassicaulis;麻花秦艽Gentiana straminea;小秦艽Gentiana dahurica;秦艽 Gentiana macrophylla
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/秦艽/粗茎秦艽Gentiana crassicaulis/structure/3D/Swertiamarin.mol2/TCM_database/2003_3d_all/7996.mol2
Reference
6, 220, 272, 658, 5501, 5505, 5507, 5508, 5534
Chi V 3 Ch
0
Dipole Mag
7.815658.10472
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
49.895
Es Sum Ss O
21.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5488
Kappa 2 Am
7.42635
Kappa 3 Am
3.27445
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.634
Es Sum Dds N
0
Es Sum Ds Ch
2.371
Es Sum Dss C
-0.779
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.504-163.601
Jurs Dpsa 3
117.29118.843
Jurs Fnsa 1
0.647570.65728
Jurs Fnsa 2
-2.38098-2.41666
Jurs Fnsa 3
-0.19818-0.19908
Jurs Fpsa 1
0.342710.35242
Jurs Fpsa 2
0.538760.55401
Jurs Fpsa 3
0.029420.03032
Jurs Pnsa 1
332.407341.847
Jurs Pnsa 2
-1222.18-1256.89
Jurs Pnsa 3
-101.725-103.539
Jurs Ppsa 1
178.246180.903
Jurs Ppsa 3
15.303515.5649
Jurs Wnsa 1
170.628177.792
Jurs Wnsa 2
-627.358-653.698
Jurs Wnsa 3
-52.2165-53.8501
Jurs Wpsa 1
92.704792.8595
Jurs Wpsa 3
7.959267.98964
Num Pi Bonds
0
Tcm Name En
Largeleaf gentian rootSurrounded Swertia;Pubescent Swertia;Rigescent Gentian;Robust Gentian*;Bigseed Swertia;E.Chuan Swertia;Rough Gentian;Chinese Swertia*;Calycin Swertia;Fascicled Swertia*;Chirata Swertia*;Headflower Gentian;Spreading Swertia* ;Guizhou Swertia*;FaIse Chinese Swertia;Thickstem Gentian;Veined Swertia*;Narrowleaf Swertia;Redflower Gentian;Linearleaf Gentian;Japanese Swertia* ;Zhejiang Swertia*;Redspot Swertia;Amplexicaul Swertia;Scarlet Swertia;Chirata Swertia*;Yellowish Swertia*;
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
157.098
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.51
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.472
Es Sum Sss Nh
0
Es Sum Ssss C
-1.631
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-2.381
Admet Ext Ppb
-18.4187
Drug Likeness
0.264
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
0
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.603813.67933
Shadow Xyfrac
0.634060.65737
Shadow Xzfrac
0.665810.68561
Shadow Yzfrac
0.65590.66545
Strain Energy
16.3117.52
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
374.121
Molecular Sasa
523.67
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.895914.1905
Shadow Ylength
10.34949.75365
Shadow Zlength
5.439955.47551
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
457.393
Molecule Weight
212.22374.38
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.10219
Admet Solubility
-0.185
Canonical Smiles
C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
17388-39-5SwertiamarineSwertiamarosideSWERTAMARINUNII-4038595T7YMFCD07783984BRN 0055278SwertimarineMLS002473253
Minimized Energy
12.9516.39
Molecular Weight
374.120
Molecular Volume
277.82
Molecular Weight
374.34374.34 g/mol
Num Macro Chains
0
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5292.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.734
Admet Ext Hepatotoxic
-10.7499
Admet Unknown Alog P98
0
Molecular Surface Area
349.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.13155.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.468
Admet Ext Ppb Applicability#Md
15.170615.1707
Fda Maximum Daily Dose (Fdamdd)
0.0090.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.7342
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.444
Admet Ext Hepatotoxic Applicability#Md
10.7505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013291
Quantitative Estimate Of Drug Likeness（Qed）
0.264