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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46486
- Core Entity Id
- 89497
- Source Entity Count
- 1
- Preferred Name
- 2,7,2'-trihydroxy-4,4',7'-trimethoxy-1,1'-biphenanthrene
- Name En
- Pubchem Id
- 11533293
- Smiles Canonical
- COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)ccc45)c(O)cc(OC)c32)c1
- Molecular Formula
- C31H24O6
- Molecular Weight
- 492.5190
- Inchikey
- RAUMZOBPMPBWRG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H24O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(34)31(23)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)33/h4-15,32-34H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.2060
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 88.3800
- Molecular Volume
- 371.1200
- Alogp
- 6.2060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,7,2'-trihydroxy-4,4',7'-trimethoxy-1,1'-biphenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,7,2'-trihydroxy-4,4',7'-trimethoxy-1,1'-biphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN021925
Etcm Ingredient
2,7,2'-trihydroxy-4,4',7'-trimethoxy-1,1'-biphenanthrene
Itcmdb Generated
ITX-INGREDIENT-30397ABE2E90ITX-INGREDIENT-624E4E4915DB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.86419
Jx
1.75153
Jy
1.80242
Bic
0.65964
Cic
1.34525
Phi
5.65613
Sic
0.74176
Log D
6.206
Sc 0
37
Sc 1
42
Sc 2
63
Alog P
6.206
Chi 0
25.8442
Chi 1
17.9434
Chi 2
16.4079
Pmi X
316.98
Energy
140.62
Sc 3 C
16
Sc 3 P
94
Smiles
c1([H])c(c([H])c([H])c(c(c2c(O[H])c([H])c(OC([H])([H])[H])c(c(c([H])c([H])c(OC([H])([H])[H])c3[H])c3c([H])c4[H])c24)c(O[H])c([H])c5OC([H])([H])[H])c56)c6c([H])c([H])c1O[H]
Zagreb
210
37 Flag
37
Chi 3 C
2.61964
Chi 3 P
14.9836
Chi V 0
20.4946
Chi V 1
11.7101
Chi V 2
8.91465
C Count
31
Kappa 1
27.1837
Kappa 2
11.1111
Kappa 3
4.70982
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
141.466
Chi 3 Ch
0
Dipole X
-1.37305
Dipole Y
-2.93656
Dipole Z
-0.00025
Iac Mean
1.35485
Is Chiral
0
Tcm Name
山慈菇
Chi V 3 C
1.09486
Chi V 3 P
6.99956
Es Sum D O
0
Es Sum T N
0
E Adj Equ
654.854
E Adj Mag
879.137
Hba Count
3
Hbd Count
3
Iac Total
82.646
Jurs Rasa
0.78958
Jurs Rncg
0.13834
Jurs Rncs
7.20403
Jurs Rpcg
0.12281
Jurs Rpcs
0.88991
Jurs Rpsa
0.21041
Jurs Sasa
680.302
Jurs Tasa
537.154
Jurs Tpsa
143.147
Num Atoms
37
Num Bonds
42
Num Rings
6
Shadow Xy
138.309
Shadow Xz
58.4431
Shadow Yz
35.4339
Shadow Nu
5.96259
Tcm Name2
Cremastra appendiculata
V Adj Equ
455.623
V Adj Mag
536.955
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/2,7,2'-trihydroxy-4,4',7'-trimethoxy-1,1'-biphenanthrene.mol2
Chi V 3 Ch
0
Dipole Mag
3.2417
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
32.621
Es Sum Ss O
16.743
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5145
Kappa 2 Am
8.89991
Kappa 3 Am
3.58792
Num Chains
7
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
21.691
Es Sum Aa Nh
0
Es Sum Aaa C
6.556
Es Sum Aas C
2.811
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
4.743
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-161.503
Jurs Dpsa 3
72.4146
Jurs Fnsa 1
0.61869
Jurs Fnsa 2
-1.61387
Jurs Fnsa 3
-0.08868
Jurs Fpsa 1
0.3813
Jurs Fpsa 2
0.26593
Jurs Fpsa 3
0.01776
Jurs Pnsa 1
420.902
Jurs Pnsa 2
-1097.91
Jurs Pnsa 3
-60.3282
Jurs Ppsa 1
259.399
Jurs Ppsa 3
12.0864
Jurs Wnsa 1
286.341
Jurs Wnsa 2
-746.911
Jurs Wnsa 3
-41.0414
Jurs Wpsa 1
176.47
Jurs Wpsa 3
8.2224
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
89.236
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
6.206
Admet Ext Ppb
2.06009
Es Count Aa Ch
12
Es Count Aa Nh
0
Es Count Aaa C
8
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
3
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
24
Num Ring Bonds
32
Organic Count
37
Rad Of Gyration
5.00206
Shadow Xyfrac
0.54263
Shadow Xzfrac
0.8464
Shadow Yzfrac
0.82892
Strain Energy
100.56
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
492.157
Molecular Sasa
706.258
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.2906
Shadow Ylength
12.5616
Shadow Zlength
3.40298
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
628.66
Num Atom Classes
37
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.717452
Admet Solubility
-7.661
Minimized Energy
40.06
Molecular Weight
492.160
Molecular Volume
371.12
Molecular Weight
492.519
Num Macro Chains
0
Molecular Formula
C31H24O6
Molecular Formula
C31H24O6
Num Aromatic Bonds
32
Num Aromatic Rings
6
Num Explicit Atoms
37
Num Explicit Bonds
42
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
141.248
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-8.54
Admet Ext Hepatotoxic
5.28799
Admet Unknown Alog P98
0
Molecular Surface Area
474.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
88.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
13.8207
Fda Maximum Daily Dose (Fdamdd)
0.962
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7935
Admet Ext Ppb Applicability#Mdpvalue
0.000231
Molecular Fractional Polar Surface Area
0.186
Admet Ext Hepatotoxic Applicability#Md
14.9495
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000495
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.227