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: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12059
- Core Entity Id
- 16571
- Source Entity Count
- 1
- Preferred Name
- Batatasin iv
- Name En
- Pubchem Id
- 181271
- Smiles Canonical
- COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- IUMFLNFLJUUODE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
- Isomeric Smiles
- COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
- Cas Id
- 60347-67-3
- Ob Score
- 82.7618
- Mol Logp
- 2.8916
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8690
- Polar Surface Area
- 49.6900
- Molecular Volume
- 194.4800
- Alogp
- 3.7600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Batatasin IV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Batatasin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Batatasin Iv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Batatasin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Batatasin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2-Hydroxyphenyl)-2-(3-hydroxy-5-methoxyphenyl)ethane
Role
alias
Source
TCMBank
Preferred
No
Name
2',3-dihydroxy-5-methoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
2',3-dihydroxy-5-methoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3-dihydroxy-5-methoxybibenzyl
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-hydroxyphenethyl)-5-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-(2-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
60347-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
60347-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
60347-67-3
Role
alias
Source
TCMBank
Preferred
No
Name
8KW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L48Q8
Role
alias
Source
TCMBank
Preferred
No
Name
AK566805
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030540362
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50211956
Role
alias
Source
TCMBank
Preferred
No
Name
Batatasin IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Batatasin IV
Role
alias
Source
HERB_v2
Preferred
No
Name
C10247
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2997
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2997
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2997
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL228126
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL228126
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL228126
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK2F6337
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50209107
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50209107
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50209107
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A6737
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A6737
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK13090032
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-582
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3-(2-(2-hydroxyphenyl)ethyl)-5-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4098623
Role
alias
Source
TCMBank
Preferred
No
Name
batatasin iv
Role
alias
Source
TCMBank
Preferred
No
Name
荆棘薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING JI SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thorny Yam*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2′, 3-Dihydroxy- 5-Methoxybibenzyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2′, 3-dihydroxy- 5-methoxybibenzyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2′,3-dihydroxy-5-methoxybibenzyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-(2-Hydroxyphenyl)-2-(3-hydroxy-5-methoxyphenyl)ethane2',3-dihydroxy-5-methoxybibenzyl2-(3-hydroxy-5-methoxyphenethyl)phenol3-(2-hydroxyphenethyl)-5-methoxyphenol3-[2-(2-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9CI3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol60347-67-38KWAC1L48Q8AK566805AKOS030540362BDBM50211956C10247CHEBI:2997CHEMBL228126CTK2F6337DTXSID50209107EX-A6737LMPK13090032MolPort-039-338-582Phenol, 3-(2-(2-hydroxyphenyl)ethyl)-5-methoxy-ZINC4098623荆棘薯蓣JING JI SHU YUThorny Yam*2′, 3-Dihydroxy- 5-Methoxybibenzyl2′,3-dihydroxy-5-methoxybibenzyl
Cross References
Trusted external identifiers retained for this final record.
Cas
60347-67-3
Herb
HBIN017622HBIN004050
Npass
NPC150624
Tcmid
216641955
Tcmsp
MOL005446
Sym Map
SMIT07201SMIT14442SMIT20873
Pub Chem
181271
Tcmbank
TCMBANKIN049403TCMBANKIN055215TCMBANKIN011510
Etcm Ingredient
Batatasin IV
Itcmdb Generated
ITX-INGREDIENT-CBDB8D2FACB8ITX-INGREDIENT-E85719C58609ITX-INGREDIENT-360E8F4D3F6D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3502
Jx
2.06008
Jy
2.12174
Bic
0.72142
Cic
0.81971
Phi
4.09785
Sic
0.80342
Log D
3.751
Sc 0
18
Sc 1
19
Sc 2
25
Type
Other ingredients
Alog P
3.76
Chi 0
12.9578
Chi 1
8.68587
Chi 2
7.55174
In Ch I
InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
Mol Wt
244.29
Pmi X
84.2984
Cas Id
60347-67-3
Energy
26.96
Sc 3 C
5
Sc 3 P
30
Smiles
COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
Zagreb
88
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
5.95024
Chi V 0
10.2583
Chi V 1
5.82609
Chi V 2
4.16799
C Count
15
Kappa 1
14.41
Kappa 2
6.9632
Kappa 3
4.26666
Mol Log P
2.891600000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.247
Chi 3 Ch
0
Dipole X
-2.27832
Dipole Y
-0.02618
Dipole Z
-0.00021
Iac Mean
1.34163
In Ch Ikey
IUMFLNFLJUUODE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
82.7618137982.76181482.762
Suppress
1
Tcm Name
荆棘薯蓣
Admet Bbb
0.208
Chi V 3 C
0.42703
Chi V 3 P
2.8614
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
1
Hbd Count
2
Iac Total
45.6155
Jurs Rasa
0.72761
Jurs Rncg
0.24988
Jurs Rncs
13.0124
Jurs Rpcg
0.28856
Jurs Rpcs
2.02117
Jurs Rpsa
0.27238
Jurs Sasa
435.842
Jurs Tasa
317.124
Jurs Tpsa
118.718
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
73.0041
Shadow Xz
38.6696
Shadow Yz
21.4768
Shadow Nu
3.99787
Tcm Name2
JING JI SHU YU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/山药/3D/batatasin IV.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.27846
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
19.217
Es Sum Ss O
5.102
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7685
Kappa 2 Am
5.7768
Kappa 3 Am
3.40567
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.452
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.031
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
1.571
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.358
Jurs Dpsa 3
55.7779
Jurs Fnsa 1
0.80327
Jurs Fnsa 2
-1.15976
Jurs Fnsa 3
-0.11799
Jurs Fpsa 1
0.19672
Jurs Fpsa 2
0.05279
Jurs Fpsa 3
0.00999
Jurs Pnsa 1
350.1
Jurs Pnsa 2
-505.468
Jurs Pnsa 3
-51.4215
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
4.35642
Jurs Wnsa 1
152.588
Jurs Wnsa 2
-220.304
Jurs Wnsa 3
-22.4116
Jurs Wpsa 1
37.3699
Jurs Wpsa 3
1.89871
Num Pi Bonds
0
Tcm Name En
Thorny Yam*
Admet Psa 2 D
50.561
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.459
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
2
Admet Alog P98
3.76
Admet Ext Ppb
2.07004
Drug Likeness
0.869
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
3.40567
Shadow Xyfrac
0.66822
Shadow Xzfrac
0.8366
Shadow Yzfrac
0.7859
Strain Energy
29.66
Es Count Ss Ch2
2
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
244.11
Molecular Sasa
451.285
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5938
Shadow Ylength
8.03686
Shadow Zlength
3.40024
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
Molecular Savol
396.663
Molecule Weight
244.31
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.476849
Admet Solubility
-3.458
Canonical Smiles
COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
Herb Alias Names
60347-67-33-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol2',3-dihydroxy-5-methoxybibenzylCHEBI:2997CHEMBL228126Batatasin IVDTXSID50209107EX-A6737
Minimized Energy
-2.7
Molecular Weight
244.110
Molecular Volume
194.48
Molecular Weight
244.29
Molecule Formula
C15H16O3
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7201.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.601
Admet Ext Hepatotoxic
-2.39917
Admet Unknown Alog P98
0
Molecular Surface Area
258.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
10.2994
Fda Maximum Daily Dose (Fdamdd)
0.738
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.5676
Admet Ext Ppb Applicability#Mdpvalue
0.815859
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
10.8469
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.209645
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00997
Quantitative Estimate Of Drug Likeness（Qed）
0.869