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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6729
- Core Entity Id
- 10659
- Source Entity Count
- 1
- Preferred Name
- 5,7-dimethoxyphenanthrene-2,6-diol
- Name En
- Pubchem Id
- 10445823
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.2840
- Inchikey
- VUNWBEIDIFFPMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O
- Cas Id
- Ob Score
- 80.7270
- Mol Logp
- 3.4214
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7000
- Polar Surface Area
- 58.9200
- Molecular Volume
- 206.4800
- Alogp
- 3.1290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dimethoxyphenanthrene-2,6-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dimethoxyphenanthrene-2,6-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-dimethoxyphenanthrene-2,6-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-dimethoxyphenanthrene-2,6-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Phenanthrenediol, 5,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Phenanthrenediol, 5,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-DHDMP
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-DHDMP
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dihydroxy-2,4-dimethoxyphenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dihydroxy-2,4-dimethoxyphenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
72966-94-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
72966-94-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1083093
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1083093
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40440087
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40440087
Role
alias
Source
itcmdb_public
Preferred
No
Name
3, 7-Dihydroxy-2, 4-Dimethoxyphenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3, 7-dihydroxy-2, 4-dimethoxyphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flavanthridin
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.
2,6-Phenanthrenediol, 5,7-dimethoxy-3,7-DHDMP3,7-dihydroxy-2,4-dimethoxyphenanthrene72966-94-0CHEMBL1083093DTXSID404400873, 7-Dihydroxy-2, 4-DimethoxyphenanthreneFlavanthridin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.
Herb
HBIN011324HBIN007768
Npass
NPC266453
Tcmid
41954
Tcmsp
MOL010154
Sym Map
SMIT11224SMIT20937
Pub Chem
10445823
Tcmbank
TCMBANKIN008431TCMBANKIN016321TCMBANKIN052759
Itcmdb Generated
ITX-INGREDIENT-406EF7E2C09AITX-INGREDIENT-D3ECAF9F0C4F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.45041
Jy
2.54123
Bic
0.73043
Cic
0.73774
Phi
3.1563
Sic
0.8293
Log D
3.129
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
3.129
Chi 0
14.2757
Chi 1
9.65139
Chi 2
8.59218
In Ch I
InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3
Mol Wt
270.284
Pmi X
110.84
Energy
45.11
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O
Zagreb
108
37 Flag
37
Chi 3 C
1.3644
Chi 3 P
7.76496
Chi V 0
11.175
Chi V 1
6.14802
Chi V 2
4.52979
C Count
16
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.60302
Mol Log P
3.421400000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.273
Chi 3 Ch
0
Dipole X
-1.81651
Dipole Y
-3.648
Dipole Z
-0.00057
Iac Mean
1.40208
In Ch Ikey
VUNWBEIDIFFPMG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
80.72780.7272205780.727221
Suppress
0
Tcm Name
石斛
Admet Bbb
-0.128
Chi V 3 C
0.54172
Chi V 3 P
3.42177
Es Sum D O
0
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
47.6708
Jurs Rasa
0.7515
Jurs Rncg
0.21492
Jurs Rncs
11.1456
Jurs Rpcg
0.24829
Jurs Rpcs
1.79906
Jurs Rpsa
0.24849
Jurs Sasa
432.911
Jurs Tasa
325.336
Jurs Tpsa
107.575
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
77.2581
Shadow Xz
37.4897
Shadow Yz
26.4491
Shadow Nu
3.94545
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/石斛/Structure/Flavanthridin.mol2; /TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/石斛/Structure/5,7-dimethoxyphenanthrene-2,6-diol.mol2
Chi V 3 Ch
0
Dipole Mag
4.07524
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
19.766
Es Sum Ss O
10.503
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.024
Kappa 2 Am
4.84688
Kappa 3 Am
1.98927
Num Hdonors
2
Num Chains
4
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
10.674
Es Sum Aa Nh
0
Es Sum Aaa C
3.466
Es Sum Aas C
0.916
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
3.006
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-118.443
Jurs Dpsa 3
53.0107
Jurs Fnsa 1
0.63679
Jurs Fnsa 2
-1.06923
Jurs Fnsa 3
-0.10309
Jurs Fpsa 1
0.3632
Jurs Fpsa 2
0.19469
Jurs Fpsa 3
0.01937
Jurs Pnsa 1
275.677
Jurs Pnsa 2
-462.878
Jurs Pnsa 3
-44.6249
Jurs Ppsa 1
157.234
Jurs Ppsa 3
8.38578
Jurs Wnsa 1
119.343
Jurs Wnsa 2
-200.385
Jurs Wnsa 3
-19.3186
Jurs Wpsa 1
68.0681
Jurs Wpsa 3
3.63029
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
59.491
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
2
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
4
Num H Donors
2
Admet Alog P98
3.13
Admet Ext Ppb
0.236791
Drug Likeness
0.7
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
4
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.84592
Shadow Xyfrac
0.60324
Shadow Xzfrac
0.82189
Shadow Yzfrac
0.81481
Strain Energy
40.88
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
270.089
Molecular Sasa
450.556
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4152
Shadow Ylength
9.54667
Shadow Zlength
3.40015
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O
Molecular Savol
399.416
Molecule Weight
270.3
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.011815
Admet Solubility
-4.09
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O
Herb Alias Names
2,6-Phenanthrenediol, 5,7-dimethoxy-72966-94-03,7-DHDMPCHEMBL1083093DTXSID404400873,7-dihydroxy-2,4-dimethoxyphenanthrene
Minimized Energy
4.23
Molecular Volume
206.48
Molecular Weight
270.3
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.862
Admet Ext Hepatotoxic
3.83585
Admet Unknown Alog P98
0
Molecular Surface Area
270.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
10.4895
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8287
Admet Ext Ppb Applicability#Mdpvalue
0.740045
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
11.1478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003832