ITCMDBv1
IngredientID 19675

Gambiriin c

C30H26O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19675
Core Entity Id
25051
Source Entity Count
1
Preferred Name
Gambiriin c
Name En
Pubchem Id
156680
Smiles Canonical
Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)C4)[C@@H]2O)cc1
Molecular Formula
C30H26O11
Molecular Weight
562.5270
Inchikey
KUODBSWFMJMVJV-UKWJTHFESA-N
Inchi
InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Cas Id
Ob Score
Mol Logp
3.2894
Num H Donors
9
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.1660
Polar Surface Area
200.5200
Molecular Volume
415.0200
Alogp
3.8070

Names

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

Name
Gambiriin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gambiriin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gambiriin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gambiriin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
儿茶钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gambier Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
76236-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
76236-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5271
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5271
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60227079
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60227079
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiafzelechin-(4beta->8)-catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiafzelechin-(4beta->8)-catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12030011
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12030011
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106699
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106699
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

儿茶钩藤ER CHA GOU TENGGambier Gambirplant(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-76236-89-0CHEBI:5271DTXSID60227079Epiafzelechin-(4beta->8)-catechinLMPK12030011Q27106699

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027094
Npass
NPC34320
Tcmid
8125
Pub Chem
156680
Tcmbank
TCMBANKIN047049
Etcm Ingredient
Gambiriin C
Itcmdb Generated
ITX-INGREDIENT-DA35B7B26AA0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.61302
Jx
1.49776
Jy
1.56526
Bic
0.61676
Cic
1.74453
Phi
6.98014
Sic
0.67437
Log D
3.798
Sc 0
41
Sc 1
46
Sc 2
70
Alog P
3.807
Chi 0
29.1621
Chi 1
19.5278
Chi 2
18.9828
In Ch I
InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1
Mol Wt
562.5270000000004
Pmi X
811.372
Energy
106.76
Sc 3 C
19
Sc 3 P
99
Smiles
c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])[C@@]([H])(O[H])[C@]3([H])c4c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@@](O[H])([H])C6([H])[H])c6c(O[H])c([H])c4O[H])c3c(O[H])c1[H]
Zagreb
232
Chi 3 C
3.56167
Chi 3 P
16.4322
Chi V 0
21.2088
Chi V 1
12.6693
Chi V 2
10.1692
Kappa 1
31.0019
Kappa 2
12.4163
Kappa 3
5.89327
Mol Log P
3.289400000000007
Sc 3 Ch
0
Alog P Mr
142.518
Chi 3 Ch
0
Dipole X
0.25602
Dipole Y
4.99496
Dipole Z
2.77763
Iac Mean
1.47695
In Ch Ikey
KUODBSWFMJMVJV-UKWJTHFESA-N
Is Chiral
0
Tcm Name
儿茶钩藤
Chi V 3 C
1.41784
Chi V 3 P
7.56711
Es Sum D O
0
Es Sum T N
0
E Adj Equ
743.641
E Adj Mag
998.1
Hba Count
2
Hbd Count
9
Iac Total
98.9561
Jurs Rasa
0.53388
Jurs Rncg
0.09109
Jurs Rncs
2.88921
Jurs Rpcg
0.08936
Jurs Rpcs
0.7554
Jurs Rpsa
0.46611
Jurs Sasa
679.496
Jurs Tasa
362.772
Jurs Tpsa
316.724
Num Atoms
41
Num Bonds
46
Num Rings
6
Shadow Xy
140.799
Shadow Xz
63.3496
Shadow Yz
55.8019
Shadow Nu
3.05871
Tcm Name2
ER CHA GOU TENG
V Adj Equ
514.65
V Adj Mag
600.168
Mol2 Path
/TCM_database/2003_3d_all/3226.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.72105
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
95.192
Es Sum Ss O
12.184
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.6021
Kappa 2 Am
10.3683
Kappa 3 Am
4.74508
Num Hdonors
9
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.079
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.666
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-413.335
Jurs Dpsa 3
129.801
Jurs Fnsa 1
0.80414
Jurs Fnsa 2
-3.43934
Jurs Fnsa 3
-0.17729
Jurs Fpsa 1
0.19585
Jurs Fpsa 2
0.25422
Jurs Fpsa 3
0.01374
Jurs Pnsa 1
546.415
Jurs Pnsa 2
-2337.02
Jurs Pnsa 3
-120.461
Jurs Ppsa 1
133.081
Jurs Ppsa 3
9.33998
Jurs Wnsa 1
371.287
Jurs Wnsa 2
-1588
Jurs Wnsa 3
-81.853
Jurs Wpsa 1
90.428
Jurs Wpsa 3
6.34648
Num Pi Bonds
0
Tcm Name En
Gambier Gambirplant
Admet Psa 2 D
205.199
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
9
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.143
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.148
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
9
Admet Alog P98
3.807
Admet Ext Ppb
-10.3688
Drug Likeness
0.166
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
11
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
34
Organic Count
41
Rad Of Gyration
4.25019
Shadow Xyfrac
0.55201
Shadow Xzfrac
0.67941
Shadow Yzfrac
0.66917
Strain Energy
92.1
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
562.148
Molecular Sasa
740.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8879
Shadow Ylength
15.1034
Shadow Zlength
5.52123
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Molecular Savol
658.737
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
2.81633
Admet Solubility
-6.838
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Herb Alias Names
76236-89-0Epiafzelechin-(4beta->8)-catechin(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-CHEBI:5271DTXSID60227079LMPK12030011Q27106699
Minimized Energy
14.66
Molecular Weight
562.150
Molecular Volume
415.02
Molecular Weight
562.521
Num Macro Chains
0
Molecular Formula
C30H26O11
Molecular Formula
C30H26O11
Molecular Formula
C30H26O11
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
41
Num Explicit Bonds
46
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
348.227
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-3.129
Admet Ext Hepatotoxic
-1.05725
Admet Unknown Alog P98
0
Molecular Surface Area
499.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
9
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
200.52
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.47
Admet Ext Ppb Applicability#Md
14.574
Fda Maximum Daily Dose (Fdamdd)
0.457
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.6941
Admet Ext Ppb Applicability#Mdpvalue
7e-06
Molecular Fractional Polar Surface Area
0.401
Admet Ext Hepatotoxic Applicability#Md
10.9224
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007909
Quantitative Estimate Of Drug Likeness（Qed）
0.166