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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49139
- Core Entity Id
- 92150
- Source Entity Count
- 1
- Preferred Name
- 2,3,5-trihydroxy-4,9-dimethoxyphenanthrene
- Name En
- Pubchem Id
- 24762428
- Smiles Canonical
- COc1cc2cc(O)c(O)c(OC)c2c2c(O)cccc12
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2790
- Inchikey
- GSABLXRGQAKZDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.8870
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 79.1500
- Molecular Volume
- 214.7100
- Alogp
- 2.8870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,5-trihydroxy-4,9-dimethoxyphenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,5-trihydroxy-4,9-dimethoxyphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dendrobium nobile
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石斛Dendrobium nobile13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030643
Etcm Ingredient
2,3,5-trihydroxy-4,9-dimethoxyphenanthrene
Itcmdb Generated
ITX-INGREDIENT-0EE9AF0882BDITX-INGREDIENT-67958C2FA96B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
2.57516
Jy
2.68391
Bic
0.76398
Cic
0.60737
Phi
3.36475
Sic
0.86171
Log D
2.887
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
2.887
Chi 0
15.1459
Chi 1
10.0789
Chi 2
9.03505
Pmi X
177.916
Energy
73.05
Sc 3 C
9
Sc 3 P
50
Smiles
c1([H])c(c([H])c(OC([H])([H])[H])c(c([H])c([H])c([H])c2O[H])c23)c3c(OC([H])([H])[H])c(O[H])c1O[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.49157
Chi 3 P
8.28576
Chi V 0
11.5449
Chi V 1
6.29428
Chi V 2
4.65418
C Count
16
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.592
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
76.967
Chi 3 Ch
0
Dipole X
1.2927
Dipole Y
-1.23476
Dipole Z
-4e-05
Iac Mean
1.44606
Is Chiral
0
Tcm Name
石斛
Admet Bbb
-0.532
Chi V 3 C
0.57545
Chi V 3 P
3.53421
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.70674
Jurs Rncg
0.18335
Jurs Rncs
5.265
Jurs Rpcg
0.19923
Jurs Rpcs
1.49172
Jurs Rpsa
0.29325
Jurs Sasa
433.331
Jurs Tasa
306.255
Jurs Tpsa
127.075
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.7924
Shadow Xz
30.9185
Shadow Yz
28.1534
Shadow Nu
3.2715
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/石斛/Structure/2,3,5-trihydroxy-4,9-dimethoxyphenanthrene.mol2
Chi V 3 Ch
0
Dipole Mag
1.78765
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
29.999
Es Sum Ss O
10.551
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.94
Kappa 2 Am
5.06883
Kappa 3 Am
1.99444
Num Chains
5
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
8.18
Es Sum Aa Nh
0
Es Sum Aaa C
2.293
Es Sum Aas C
0.051
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
2.922
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-90.3634
Jurs Dpsa 3
59.6165
Jurs Fnsa 1
0.60426
Jurs Fnsa 2
-1.18714
Jurs Fnsa 3
-0.11646
Jurs Fpsa 1
0.39573
Jurs Fpsa 2
0.26384
Jurs Fpsa 3
0.02112
Jurs Pnsa 1
261.847
Jurs Pnsa 2
-514.424
Jurs Pnsa 3
-50.4618
Jurs Ppsa 1
171.484
Jurs Ppsa 3
9.15468
Jurs Wnsa 1
113.466
Jurs Wnsa 2
-222.916
Jurs Wnsa 3
-21.8666
Jurs Wpsa 1
74.3091
Jurs Wpsa 3
3.967
Num Pi Bonds
0
Tcm Name En
Dendrobium nobile
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
80.306
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
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
5
Num H Donors
3
Admet Alog P98
2.888
Admet Ext Ppb
-0.263375
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
5
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
21
Rad Of Gyration
2.75764
Shadow Xyfrac
0.70157
Shadow Xzfrac
0.81746
Shadow Yzfrac
0.80982
Strain Energy
56.02
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
286.084
Molecular Sasa
460.191
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1237
Shadow Ylength
10.2243
Shadow Zlength
3.40018
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
408.548
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.287341
Admet Solubility
-3.645
Minimized Energy
17.03
Molecular Weight
286.080
Molecular Volume
214.71
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.981
Admet Ext Hepatotoxic
2.64796
Admet Unknown Alog P98
0
Molecular Surface Area
281.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.15
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.293
Admet Ext Ppb Applicability#Md
10.5877
Fda Maximum Daily Dose (Fdamdd)
0.818
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.108
Admet Ext Ppb Applicability#Mdpvalue
0.695665
Molecular Fractional Polar Surface Area
0.281
Admet Ext Hepatotoxic Applicability#Md
11.3232
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002109
Quantitative Estimate Of Drug Likeness（Qed）
0.498