Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14978
- Core Entity Id
- 19813
- Source Entity Count
- 1
- Preferred Name
- Coelogin
- Name En
- Pubchem Id
- 442697
- Smiles Canonical
- COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- QLYYIQVXUQYKGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
- Cas Id
- 82358-31-4
- Ob Score
- 21.6760
- Mol Logp
- 2.7730
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8920
- Polar Surface Area
- 68.1500
- Molecular Volume
- 243.8700
- Alogp
- 3.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coelogin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coelogin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coelogin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coelogin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coelogin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5H-Phenanthro(4,5-bcd)pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Phenanthro[4,5-bcd]pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
82358-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
82358-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
82358-31-4
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dihydro-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydro-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D92
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D92
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9D92
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10251
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10251
Role
alias
Source
TCMBank
Preferred
No
Name
C10251
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3806
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331912
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YXK63FJ32R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YXK63FJ32R
Role
alias
Source
itcmdb_public
Preferred
No
Name
YXK63FJ32R
Role
alias
Source
HERB_v2
Preferred
No
Name
YXK63FJ32R
Role
alias
Source
itcmdb_public
Preferred
No
Name
coelogin
Role
alias
Source
TCMBank
Preferred
No
Name
毛唇贝母兰;贝母兰;白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO CHUN BEI MU LAN;BEI MU LAN;MAO CHUN BEI MU LAN;BAI MU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cristate Coelogyne;Cristate CoeIogyne;Common Coelogyne
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5H-Phenanthro(4,5-bcd)pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-5H-Phenanthro[4,5-bcd]pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol82358-31-49,10-Dihydro-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-2,6-diolAC1L9D92C10251CHEBI:3806DTXSID50331912UNII-YXK63FJ32RYXK63FJ32R毛唇贝母兰;贝母兰;白茅根MAO CHUN BEI MU LAN;BEI MU LAN;MAO CHUN BEI MU LAN;BAI MU LANCristate Coelogyne;Cristate CoeIogyne;Common Coelogyne
Cross References
Trusted external identifiers retained for this final record.
Cas
82358-31-4
Herb
HBIN021224
Npass
NPC108612
Tcmid
3889
Tcmsp
MOL008396
Sym Map
SMIT09696SMIT14727
Pub Chem
442697
Tcmbank
TCMBANKIN001607TCMBANKIN052508
Etcm Ingredient
Coelogin
Itcmdb Generated
ITX-INGREDIENT-8F04333BB97AITX-INGREDIENT-1EB4B595AD99
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.1867
Jx
2.04952
Jy
2.14378
Bic
0.64323
Cic
1.27272
Phi
3.07329
Sic
0.71459
Log D
2.681
Sc 0
22
Sc 1
25
Sc 2
38
Alog P
3.169
Chi 0
15.4304
Chi 1
10.6514
Chi 2
9.73716
In Ch I
InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3
Mol Wt
300.31
Pmi X
128.352
Cas Id
82358-31-4
Energy
52.74
Sc 3 C
10
Sc 3 P
58
Smiles
COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
Zagreb
126
Chi 3 C
1.58101
Chi 3 P
9.06708
Chi V 0
12.3952
Chi V 1
7.13011
Chi V 2
5.51391
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.25921
Mol Log P
2.773000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.806
Chi 3 Ch
0
Dipole X
-3.35318
Dipole Y
0.16828
Dipole Z
0.05863
Iac Mean
1.42959
In Ch Ikey
QLYYIQVXUQYKGV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.67621.6760428121.676043
Suppress
1
Tcm Name
毛唇贝母兰;贝母兰;白茅根
Admet Bbb
-0.257
Chi V 3 C
0.69526
Chi V 3 P
4.42799
Es Sum D O
0
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
3
Hbd Count
2
Iac Total
54.3247
Jurs Rasa
0.72736
Jurs Rncg
0.19359
Jurs Rncs
10.2054
Jurs Rpcg
0.18834
Jurs Rpcs
1.41019
Jurs Rpsa
0.27263
Jurs Sasa
443.298
Jurs Tasa
322.437
Jurs Tpsa
120.861
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
82.5649
Shadow Xz
41.206
Shadow Yz
25.034
Shadow Nu
3.64098
Tcm Name2
MAO CHUN BEI MU LAN;BEI MU LAN;MAO CHUN BEI MU LAN;BAI MU LAN
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1547.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.3579
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
20.364
Es Sum Ss O
16.568
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8723
Kappa 2 Am
4.87391
Kappa 3 Am
1.81341
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.373
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.493
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
3.09
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-51.0598
Jurs Dpsa 3
56.4477
Jurs Fnsa 1
0.55759
Jurs Fnsa 2
-1.03914
Jurs Fnsa 3
-0.10164
Jurs Fpsa 1
0.4424
Jurs Fpsa 2
0.3185
Jurs Fpsa 3
0.02569
Jurs Pnsa 1
247.179
Jurs Pnsa 2
-460.648
Jurs Pnsa 3
-45.055
Jurs Ppsa 1
196.119
Jurs Ppsa 3
11.3927
Jurs Wnsa 1
109.574
Jurs Wnsa 2
-204.204
Jurs Wnsa 3
-19.9728
Jurs Wpsa 1
86.9394
Jurs Wpsa 3
5.05037
Num Pi Bonds
0
Tcm Name En
Cristate Coelogyne;Cristate CoeIogyne;Common Coelogyne
Admet Psa 2 D
68.421
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.776
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
2
Admet Alog P98
3.169
Admet Ext Ppb
-3.47284
Drug Likeness
0.892
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
19
Organic Count
22
Rad Of Gyration
2.95186
Shadow Xyfrac
0.70465
Shadow Xzfrac
0.78142
Shadow Yzfrac
0.7779
Strain Energy
37.96
Es Count Ss Ch2
3
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
300.1
Molecular Sasa
479.59
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8562
Shadow Ylength
8.45623
Shadow Zlength
3.80562
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
Molecular Savol
422.99
Molecule Weight
300.33
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.246482
Admet Solubility
-4.16
Canonical Smiles
COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
Herb Alias Names
82358-31-4YXK63FJ32RUNII-YXK63FJ32RC102519,10-Dihydro-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-2,6-diol6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol5H-Phenanthro(4,5-bcd)pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-AC1L9D925H-Phenanthro[4,5-bcd]pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-
Minimized Energy
14.78
Molecular Weight
300.100
Molecular Volume
243.87
Molecular Weight
300.31
Molecule Formula
C17H16O5
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9696.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.03
Admet Ext Hepatotoxic
0.071306
Admet Unknown Alog P98
0
Molecular Surface Area
286.95
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.22
Admet Ext Ppb Applicability#Md
9.50625
Fda Maximum Daily Dose (Fdamdd)
0.513
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0428
Admet Ext Ppb Applicability#Mdpvalue
0.977046
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
8.94336
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.109846
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.485708
Quantitative Estimate Of Drug Likeness（Qed）
0.892