Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42104
- Core Entity Id
- 85115
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-4,7-dimethoxyphenanthrene
- Name En
- Pubchem Id
- 11557896
- Smiles Canonical
- COc1ccc2c(ccc3cc(O)cc(OC)c32)c1
- Molecular Formula
- C16H14O3
- Molecular Weight
- 254.2810
- Inchikey
- BLEJCVUXRRNLMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O3/c1-18-13-5-6-14-10(8-13)3-4-11-7-12(17)9-15(19-2)16(11)14/h3-9,17H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.3710
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 38.6900
- Molecular Volume
- 198.9300
- Alogp
- 3.3710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-4,7-dimethoxyphenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-4,7-dimethoxyphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006796
Etcm Ingredient
2-hydroxy-4,7-dimethoxyphenanthrene
Itcmdb Generated
ITX-INGREDIENT-093200864258ITX-INGREDIENT-B428001AA4CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57661
Jx
2.39
Jy
2.46223
Bic
0.73623
Cic
0.6713
Phi
2.9491
Sic
0.84196
Log D
3.371
Sc 0
19
Sc 1
21
Sc 2
30
Alog P
3.371
Chi 0
13.4054
Chi 1
9.22387
Chi 2
8.17094
Pmi X
89.8027
Energy
40.14
Sc 3 C
7
Sc 3 P
42
Smiles
c1([H])c(c([H])c([H])c(c([H])c(O[H])c([H])c2OC([H])([H])[H])c23)c3c([H])c([H])c1OC([H])([H])[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.23999
Chi 3 P
7.15309
Chi V 0
10.8052
Chi V 1
6.00177
Chi V 2
4.39877
C Count
16
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.61224
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.578
Chi 3 Ch
0
Dipole X
-0.12612
Dipole Y
0.58124
Dipole Z
0.00011
Iac Mean
1.34567
Is Chiral
0
Tcm Name
山慈菇
Admet Bbb
0.276
Chi V 3 C
0.50283
Chi V 3 P
3.30787
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
44.4072
Jurs Rasa
0.80216
Jurs Rncg
0.27082
Jurs Rncs
13.9864
Jurs Rpcg
0.2519
Jurs Rpcs
1.70359
Jurs Rpsa
0.19783
Jurs Sasa
427.854
Jurs Tasa
343.209
Jurs Tpsa
84.6455
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
73.8988
Shadow Xz
38.3181
Shadow Yz
25.214
Shadow Nu
4.0273
Tcm Name2
Cremastra appendiculata
V Adj Equ
187.272
V Adj Mag
226.477
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-hydroxy-4,7-dimethoxyphenanthrene.mol2
Chi V 3 Ch
0
Dipole Mag
0.59476
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
9.696
Es Sum Ss O
10.62
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1122
Kappa 2 Am
4.62615
Kappa 3 Am
1.9783
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.274
Es Sum Aa Nh
0
Es Sum Aaa C
4.112
Es Sum Aas C
1.701
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
3.261
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-117.251
Jurs Dpsa 3
43.7553
Jurs Fnsa 1
0.63702
Jurs Fnsa 2
-0.8486
Jurs Fnsa 3
-0.08546
Jurs Fpsa 1
0.36297
Jurs Fpsa 2
0.12336
Jurs Fpsa 3
0.01681
Jurs Pnsa 1
272.553
Jurs Pnsa 2
-363.077
Jurs Pnsa 3
-36.5624
Jurs Ppsa 1
155.301
Jurs Ppsa 3
7.19292
Jurs Wnsa 1
116.613
Jurs Wnsa 2
-155.344
Jurs Wnsa 3
-15.6434
Jurs Wpsa 1
66.4463
Jurs Wpsa 3
3.07752
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
38.675
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
1
Es Count Ss O
2
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
3
Num H Donors
1
Admet Alog P98
3.372
Admet Ext Ppb
2.06483
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
3
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
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
14
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.64288
Shadow Xyfrac
0.58495
Shadow Xzfrac
0.82286
Shadow Yzfrac
0.80378
Strain Energy
41.93
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
254.094
Molecular Sasa
440.92
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6944
Shadow Ylength
9.22512
Shadow Zlength
3.4004
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Molecular Savol
390.284
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
1.73056
Admet Solubility
-4.638
Minimized Energy
-1.79
Molecular Weight
254.090
Molecular Volume
198.93
Molecular Weight
254.281
Num Macro Chains
0
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.608
Admet Ext Hepatotoxic
3.80274
Admet Unknown Alog P98
0
Molecular Surface Area
258.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
10.4376
Fda Maximum Daily Dose (Fdamdd)
0.910
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.223
Admet Ext Ppb Applicability#Mdpvalue
0.762123
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
11.9726
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001811
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000181
Quantitative Estimate Of Drug Likeness（Qed）
0.708