ITCMDBv1
IngredientID 52802

Yangambin

C24H30O8

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
52802
Core Entity Id
95813
Source Entity Count
1
Preferred Name
Yangambin
Name En
Pubchem Id
443028
Smiles Canonical
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Molecular Formula
C24H30O8
Molecular Weight
446.0000
Inchikey
HRLFUIXSXUASEX-RZTYQLBFSA-N
Inchi
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1
Isomeric Smiles
Cas Id
13060-14-5
Ob Score
57.5254
Mol Logp
3.0000
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
74.0000
Molecular Volume
302.0000
Alogp
3.0000

Names

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

Name
Yangambin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
yangambin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
yangambin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3aR,4S,6aR)-1,4-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan
Role
alias
Source
TCMBank
Preferred
No
Name
13060-14-5
Role
alias
Source
TCMBank
Preferred
No
Name
C10894
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04098936
Role
alias
Source
TCMBank
Preferred
No
Name
yangambin
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
望春玉兰;中亚苦蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG CHUN YU LAN;ZHONG YA KU HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Biond MagnoIia;Common Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

辛夷Flos Magnoliae(1S,3aR,4S,6aR)-1,4-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan13060-14-5C10894ZINC040989361.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing望春玉兰;中亚苦蒿WANG CHUN YU LAN;ZHONG YA KU HAOBiond MagnoIia;Common Wormwood

Cross References

Trusted external identifiers retained for this final record.

Cas
13060-14-5
Herb
HBIN048589
Tcmid
28747
Tcmsp
MOL007563
Sym Map
SMIT08973
Tcmbank
TCMBANKIN048253TCMBANKIN056376
Etcm Ingredient
yangambin
Itcmdb Generated
ITX-INGREDIENT-89C09BA4E1E4ITX-INGREDIENT-B3C4A1A485B7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.03063
Jx
1.55685
Jy
1.66552
Bic
0.56567
Cic
1.96936
Phi
7.23565
Sic
0.60612
Log D
2.602
Sc 0
32
Sc 1
35
Sc 2
50
Type
Other ingredients
Alog P
3
Chi 0
22.8277
Chi 1
15.5911
Chi 2
13.0906
Pmi X
226.122
Energy
96.17
Sc 3 C
12
Sc 3 P
74
Smiles
O1[C@]([H])(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])[C@@]([H])(C([H])([H])O[C@]3([H])c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])[C@]3([H])C1([H])[H ]
Zagreb
170
37 Flag
37
Chi 3 C
1.81649
Chi 3 P
12.4118
Chi V 0
19.299
Chi V 1
10.4262
Chi V 2
7.75292
C Count
24
Kappa 1
25.1037
Kappa 2
11.16
Kappa 3
4.76625
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
116.991
Chi 3 Ch
0
Dipole X
1.26896
Dipole Y
-0.36057
Dipole Z
-0.08739
Iac Mean
1.41797
Is Chiral
0
Ob Score
57.5254467357.525447
Suppress
0
Tcm Name
辛夷
Admet Bbb
-0.48
Chi V 3 C
0.93846
Chi V 3 P
6.29532
Es Sum D O
0
Es Sum T N
0
E Adj Equ
499.685
E Adj Mag
664.386
Hba Count
8
Hbd Count
0
Iac Total
87.9143
Jurs Rasa
0.82813
Jurs Rncg
0.12681
Jurs Rncs
2.01094
Jurs Rpcg
0.10552
Jurs Rpcs
0.8156
Jurs Rpsa
0.17186
Jurs Sasa
657.091
Jurs Tasa
544.159
Jurs Tpsa
112.932
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
125.342
Shadow Xz
62.0019
Shadow Yz
36.0056
Shadow Nu
4.18104
Tcm Name2
WANG CHUN YU LAN;ZHONG YA KU HAO
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/yangambin.mol2
Reference
6, 543, 658
Chi V 3 Ch
0
Dipole Mag
1.32209
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
45.527
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.284
Kappa 2 Am
9.94422
Kappa 3 Am
4.12295
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.782
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.492
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
9.623
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
323.989
Jurs Dpsa 3
66.2736
Jurs Fnsa 1
0.25346
Jurs Fnsa 2
-0.74482
Jurs Fnsa 3
-0.06257
Jurs Fpsa 1
0.74653
Jurs Fpsa 2
0.95625
Jurs Fpsa 3
0.03829
Jurs Pnsa 1
166.551
Jurs Pnsa 2
-489.413
Jurs Pnsa 3
-41.1128
Jurs Ppsa 1
490.54
Jurs Ppsa 3
25.1608
Jurs Wnsa 1
109.439
Jurs Wnsa 2
-321.589
Jurs Wnsa 3
-27.0149
Jurs Wpsa 1
322.329
Jurs Wpsa 3
16.5329
Num Pi Bonds
0
Tcm Name En
Flos Magnoliae
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
71.44
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
8
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.153
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.087
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
0
Admet Alog P98
2.602
Admet Ext Ppb
-0.301077
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
6
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
30
Num Ring Bonds
21
Organic Count
32
Rad Of Gyration
3.64873
Shadow Xyfrac
0.62087
Shadow Xzfrac
0.7038
Shadow Yzfrac
0.74569
Strain Energy
51.36
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
446.194
Molecular Sasa
678.458
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.1919
Shadow Ylength
10.519
Shadow Zlength
4.59022
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Molecular Savol
588.985
Molecule Weight
446.54
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.099613
Admet Solubility
-3.781
Minimized Energy
44.81
Molecular Weight
446.190
Molecular Volume
302
Molecular Weight
446
Num Macro Chains
0
Molecular Formula
C24H30O8
Molecular Formula
C24H30O8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
64.897
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
4
Molecular Solubility
-4.703
Admet Ext Hepatotoxic
-1.37858
Admet Unknown Alog P98
0
Molecular Surface Area
466.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.095
Admet Ext Ppb Applicability#Md
10.1217
Fda Maximum Daily Dose (Fdamdd)
0.266
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9939
Admet Ext Ppb Applicability#Mdpvalue
0.873188
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
9.59764
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000027
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.196604
Quantitative Estimate Of Drug Likeness（Qed）
0.606