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: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14387
- Core Entity Id
- 19158
- Source Entity Count
- 1
- Preferred Name
- Chrysotoxene
- Name En
- Pubchem Id
- 5315859
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC
- Molecular Formula
- C18H18O5
- Molecular Weight
- 314.3370
- Inchikey
- JILKBZSAOHQOQD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O5/c1-20-14-9-10-5-6-12-11(7-8-13(19)16(12)21-2)15(10)18(23-4)17(14)22-3/h5-9,19H,1-4H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC
- Cas Id
- 34135-61-0
- Ob Score
- Mol Logp
- 3.7330
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7440
- Polar Surface Area
- 57.1500
- Molecular Volume
- 262.3900
- Alogp
- 3.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysotoxene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysotoxene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysotoxene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysotoxene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chrysotoxene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5,6,7-tetramethoxyphenanthren-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,6,7-tetramethoxyphenanthren-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-1,5,6,7-tetramethoxyphenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-1,5,6,7-tetramethoxyphenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2,3,4,8-tetramethoxyphenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2,3,4,8-tetramethoxyphenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3634641
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3634641
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901031829
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901031829
Role
alias
Source
HERB_v2
Preferred
No
Name
Q18349297
Role
alias
Source
HERB_v2
Preferred
No
Name
Q18349297
Role
alias
Source
itcmdb_public
Preferred
No
Name
流苏石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU SU SHI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eyeshaped Dendrobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5,6,7-tetramethoxyphenanthren-2-ol2-hydroxy-1,5,6,7-tetramethoxyphenanthrene7-hydroxy-2,3,4,8-tetramethoxyphenanthreneCHEMBL3634641DTXSID901031829Q18349297流苏石斛LIU SU SHI HUEyeshaped Dendrobium
Cross References
Trusted external identifiers retained for this final record.
Cas
34135-61-0
Herb
HBIN020499
Npass
NPC70970
Tcmid
3627
Sym Map
SMIT22942
Tcm Id
5718
Pub Chem
5315859
Tcmbank
TCMBANKIN009132TCMBANKIN052701
Etcm Ingredient
Chrysotoxene
Itcmdb Generated
ITX-INGREDIENT-A5A8162A1F85ITX-INGREDIENT-C3E6EF5FBF12ITX-INGREDIENT-3628EE4E79BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
2.44054
Jy
2.5614
Bic
0.70062
Cic
0.98934
Phi
4.29842
Sic
0.78129
Log D
3.339
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
3.339
Chi 0
16.5601
Chi 1
11.1549
Chi 2
9.41746
In Ch I
InChI=1S/C18H18O5/c1-20-14-9-10-5-6-12-11(7-8-13(19)16(12)21-2)15(10)18(23-4)17(14)22-3/h5-9,19H,1-4H3
Mol Wt
314.337
Pmi X
147.26
Cas Id
34135-61-0
Energy
119.85
Sc 3 C
9
Sc 3 P
54
Smiles
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC
Zagreb
122
Chi 3 C
1.36056
Chi 3 P
8.88955
Chi V 0
13.467
Chi V 1
7.07181
Chi V 2
5.02205
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.01783
Mol Log P
3.733000000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
86.505
Chi 3 Ch
0
Dipole X
0.75435
Dipole Y
-3.6717
Dipole Z
-0.01706
Iac Mean
1.41299
In Ch Ikey
JILKBZSAOHQOQD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
流苏石斛
Admet Bbb
-0.017
Chi V 3 C
0.56673
Chi V 3 P
3.93884
Es Sum D O
0
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
1
Iac Total
57.9327
Jurs Rasa
0.82276
Jurs Rncg
0.18248
Jurs Rncs
8.29023
Jurs Rpcg
0.17365
Jurs Rpcs
1.25823
Jurs Rpsa
0.17723
Jurs Sasa
488.474
Jurs Tasa
401.9
Jurs Tpsa
86.5741
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
91.2529
Shadow Xz
41.2346
Shadow Yz
27.0859
Shadow Nu
3.44091
Tcm Name2
LIU SU SHI HU
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1398.mol2
Reference
318, 5508
Chi V 3 Ch
0
Dipole Mag
3.74842
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
9.989
Es Sum Ss O
21.788
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8598
Kappa 2 Am
6.23363
Kappa 3 Am
2.39057
Num Hdonors
1
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
9.182
Es Sum Aa Nh
0
Es Sum Aaa C
3.515
Es Sum Aas C
2.24
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
6.284
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
63.1722
Jurs Dpsa 3
49.3236
Jurs Fnsa 1
0.43533
Jurs Fnsa 2
-0.85441
Jurs Fnsa 3
-0.07193
Jurs Fpsa 1
0.56466
Jurs Fpsa 2
0.44172
Jurs Fpsa 3
0.02904
Jurs Pnsa 1
212.651
Jurs Pnsa 2
-417.353
Jurs Pnsa 3
-35.1343
Jurs Ppsa 1
275.823
Jurs Ppsa 3
14.1893
Jurs Wnsa 1
103.874
Jurs Wnsa 2
-203.866
Jurs Wnsa 3
-17.1622
Jurs Wpsa 1
134.732
Jurs Wpsa 3
6.93112
Num Pi Bonds
0
Tcm Name En
Eyeshaped Dendrobium
Admet Psa 2 D
56.535
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
4
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
1
Admet Alog P98
3.339
Admet Ext Ppb
1.43475
Drug Likeness
0.744
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
4
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
18
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.78741
Shadow Xyfrac
0.71662
Shadow Xzfrac
0.75362
Shadow Yzfrac
0.73191
Strain Energy
65.23
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
314.115
Molecular Sasa
513.292
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7212
Shadow Ylength
9.28039
Shadow Zlength
3.98764
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC
Molecular Savol
451.92
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.127401
Admet Solubility
-4.751
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC
Herb Alias Names
7-hydroxy-2,3,4,8-tetramethoxyphenanthrene1,5,6,7-tetramethoxyphenanthren-2-olCHEMBL3634641DTXSID9010318292-hydroxy-1,5,6,7-tetramethoxyphenanthreneQ18349297
Minimized Energy
54.62
Molecular Weight
314.120
Molecular Volume
262.39
Molecular Weight
314.33
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
4
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.54
Admet Ext Hepatotoxic
2.98662
Admet Unknown Alog P98
0
Molecular Surface Area
329.42
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
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
10.7851
Fda Maximum Daily Dose (Fdamdd)
0.082
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7442
Admet Ext Ppb Applicability#Mdpvalue
0.598548
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
11.0884
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004662
Quantitative Estimate Of Drug Likeness（Qed）
0.744