ITCMDBv1
IngredientID 45868

(1(10)E,4beta)-8beta-(Angeloyloxy)-6alpha,14,15-trihydroxygermacra-1(10),11(13)-dien-12-oic acid 12,6-lactone

C20H26O6

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Herb: 1Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45868
Core Entity Id
88879
Source Entity Count
1
Preferred Name
(1(10)E,4beta)-8beta-(Angeloyloxy)-6alpha,14,15-trihydroxygermacra-1(10),11(13)-dien-12-oic acid 12,6-lactone
Name En
Pubchem Id
162913137
Smiles Canonical
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
Molecular Formula
C20H26O6
Molecular Weight
362.4170
Inchikey
NTVXUOCTXZYKAY-NKTTZZHWSA-N
Inchi
InChI=1S/C20H26O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,6,9,16-18,21-22H,3,5,7-8,10-11H2,1-2H3/b12-4-,14-6+,15-9-/t16-,17-,18-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.5340
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
Polar Surface Area
93.0600
Molecular Volume
301.4900
Alogp
2.5340

Names

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

Name
(1(10)E,4beta)-8beta-(Angeloyloxy)-6alpha,14,15-trihydroxygermacra-1(10),11(13)-dien-12-oic acid 12,6-lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1(10)E,4beta)-8beta-(Angeloyloxy)-6alpha,14,15-trihydroxygermacra-1(10),11(13)-dien-12-oic acid 12,6-lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
豨莶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
豨莶 Siegesbeckia orientalis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siegesbeckia herb
Role
TCM_name_en
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.

豨莶草豨莶 Siegesbeckia orientalisSiegesbeckia herb15.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.

Tcmbank
TCMBANKIN019779
Etcm Ingredient
(1(10)E,4beta)-8beta-(Angeloyloxy)-6alpha,14,15-trihydroxygermacra-1(10),11(13)-dien-12-oic acid 12,6-lactone
Itcmdb Generated
ITX-INGREDIENT-00BFA96E0D20ITX-INGREDIENT-CFEE33625FE4

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.02698
Jx
2.3456
Jy
2.45824
Bic
0.7983
Cic
0.67345
Phi
7.22561
Sic
0.85672
Log D
2.534
Sc 0
26
Sc 1
27
Sc 2
37
Alog P
2.534
Chi 0
19.2672
Chi 1
12.4046
Chi 2
10.719
Pmi X
290.472
Energy
122.71
Sc 3 C
9
Sc 3 P
48
Smiles
C1([H])([H])\C(\C([H])([H])O[H])=C([H])\[C@]2([H])[C@]([H])(C(=C([H])[H])C(=O)O2)[C@]([H])(OC(=O)\C(=C([H])/C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C(\C([H])([H])O[H])=C([H])/C1([H])[H]
Zagreb
128
37 Flag
37
Chi 3 C
1.75224
Chi 3 P
9.20938
Chi V 0
15.2342
Chi V 1
8.73667
Chi V 2
6.5827
C Count
20
Kappa 1
22.2908
Kappa 2
10.5186
Kappa 3
5.75
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
98.895
Chi 3 Ch
0
Dipole X
3.87305
Dipole Y
-5.85144
Dipole Z
-2.14155
Iac Mean
1.38967
Is Chiral
0
Tcm Name
豨莶草
Admet Bbb
-0.859
Chi V 3 C
0.88942
Chi V 3 P
4.84355
Es Sum D O
24.378
Es Sum T N
0
E Adj Equ
345.371
E Adj Mag
459.5
Hba Count
4
Hbd Count
2
Iac Total
72.2631
Jurs Rasa
0.6666
Jurs Rncg
0.15978
Jurs Rncs
4.82806
Jurs Rpcg
0.29709
Jurs Rpcs
2.43973
Jurs Rpsa
0.33339
Jurs Sasa
528.264
Jurs Tasa
352.145
Jurs Tpsa
176.119
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
93.4906
Shadow Xz
57.1181
Shadow Yz
44.8506
Shadow Nu
2.17289
Tcm Name2
豨莶 Siegesbeckia orientalis
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/豨莶 Siegesbeckia orientalis/structure/3D/(1(10)E,4beta)-8beta-(Angeloyloxy)-6alpha,14,15-trihydroxygermacra-1(10),11(13)-dien-12-oic acid 12,6-lactone.mol2
Chi V 3 Ch
0
Dipole Mag
7.33662
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
19.22
Es Sum Ss O
11.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4519
Kappa 2 Am
9.18575
Kappa 3 Am
4.86748
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.815
Es Sum Dds N
0
Es Sum Ds Ch
5.257
Es Sum Dss C
1.113
Es Sum S Ch3
3.389
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-323.933
Jurs Dpsa 3
76.9164
Jurs Fnsa 1
0.8066
Jurs Fnsa 2
-1.9788
Jurs Fnsa 3
-0.12824
Jurs Fpsa 1
0.19339
Jurs Fpsa 2
0.18816
Jurs Fpsa 3
0.01736
Jurs Pnsa 1
426.098
Jurs Pnsa 2
-1045.33
Jurs Pnsa 3
-67.742
Jurs Ppsa 1
102.166
Jurs Ppsa 3
9.17441
Jurs Wnsa 1
225.093
Jurs Wnsa 2
-552.208
Jurs Wnsa 3
-35.7857
Jurs Wpsa 1
53.9704
Jurs Wpsa 3
4.84651
Num Pi Bonds
0
Tcm Name En
Siegesbeckia herb
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
94.092
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.182
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.919
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.534
Admet Ext Ppb
0.101999
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
3
Es Count Dss C
6
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
14
Organic Count
26
Rad Of Gyration
2.89258
Shadow Xyfrac
0.63786
Shadow Xzfrac
0.62398
Shadow Yzfrac
0.66491
Strain Energy
70.4
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
362.173
Molecular Sasa
584.223
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
14.1032
Shadow Ylength
10.3925
Shadow Zlength
6.49052
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
3
Molecular Savol
508.543
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.54776
Admet Solubility
-3.271
Minimized Energy
52.31
Molecular Weight
362.170
Molecular Volume
301.49
Molecular Weight
362.417
Num Macro Chains
0
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.51
Admet Ext Hepatotoxic
-7.42963
Admet Unknown Alog P98
0
Molecular Surface Area
384.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.262
Admet Ext Ppb Applicability#Md
12.0641
Fda Maximum Daily Dose (Fdamdd)
0.855
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.57844
Admet Ext Ppb Applicability#Mdpvalue
0.081887
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
9.80821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.206832
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.133493
Quantitative Estimate Of Drug Likeness（Qed）
0.451