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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5062
- Core Entity Id
- 8818
- Source Entity Count
- 1
- Preferred Name
- 3'o-methylbatatasin iii
- Name En
- Pubchem Id
- 10466989
- Smiles Canonical
- COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- FDJURJXPMJANDW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3
- Isomeric Smiles
- COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
- Cas Id
- 56684-87-8
- Ob Score
- 3.7500
- Mol Logp
- 2.8916
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8690
- Polar Surface Area
- 38.6900
- Molecular Volume
- 211.6300
- Alogp
- 3.9850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-Methylbatatasin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-O-Methylbatatasin Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'o-methylbatatasin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'o-methylbatatasin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[2-(3-Hydroxyphenyl)Ethyl]-5-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白芨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bletilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
101330-69-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
101330-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methylbatatasin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-O-Methylbatatasin III
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-o-methylbatatasin iii
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-dihydroxy-5-methoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-dihydroxy-5-methoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-5-(3-methoxyphenethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-5-(3-methoxyphenethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-5-(2-(3-methoxyphenyl)ethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
56684-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
56684-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
56684-87-8 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
Batatasin III (4)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Batatasin III (4)
Role
alias
Source
HERB_v2
Preferred
No
Name
BatatasinIII
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10271
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:137813
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:137813
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450788
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450788
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL477124
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL477124
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20283015
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20283015
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331921
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331921
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11505373
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11505373
Role
alias
Source
itcmdb_public
Preferred
No
Name
batatasin III
Role
alias
Source
HERB_v2
Preferred
No
Name
batatasin iii
Role
alias
Source
TCMBank
Preferred
No
Name
batatansin III
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3'-O-Methylbatatasin III3-[2-(3-Hydroxyphenyl)Ethyl]-5-Methoxyphenol白芨BAI JICommon Bletilla1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane101330-69-23,3'-dihydroxy-5-methoxybibenzyl3-Methoxy-5-(3-methoxyphenethyl)phenol3-methoxy-5-(2-(3-methoxyphenyl)ethyl)phenol3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol56684-87-856684-87-8 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenolBatatasin III (4)BatatasinIIIC10271CHEBI:137813CHEMBL450788CHEMBL477124DTXCID20283015DTXSID40331921Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-Phenol, 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]-SCHEMBL11505373batatasin IIIbatatansin III
Cross References
Trusted external identifiers retained for this final record.
Cas
56684-87-8
Herb
HBIN007015HBIN009338HBIN009339HBIN017621
Npass
NPC22610NPC53906
Tcmid
14147216530097
Tcmsp
MOL005444MOL005767
Sym Map
SMIT07200SMIT07479SMIT14441
Tcm Id
24345
Pub Chem
10466989442711
Tcmbank
TCMBANKIN041212TCMBANKIN061739TCMBANKIN002455
Itcmdb Generated
ITX-INGREDIENT-0A14E4F9424EITX-INGREDIENT-9957937B7B64
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98476
Jx
2.01727
Jy
2.08624
Bic
0.63499
Cic
1.26315
Phi
4.68483
Sic
0.70264
Log D
3.977
Sc 0
19
Sc 1
20
Sc 2
26
Type
Other ingredients
Alog P
3.985
Chi 0
13.6649
Chi 1
9.20703
Chi 2
7.83683
In Ch I
InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3
Mol Wt
244.29258.317
Pmi X
100.646
Cas Id
56684-87-8
Energy
27.61
Sc 3 C
5
Sc 3 P
31
Smiles
COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
Zagreb
92
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
6.16734
Chi V 0
11.2194
Chi V 1
6.20887
Chi V 2
4.39081
C Count
16
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
2.8916000000000023.194600000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.016
Chi 3 Ch
0
Dipole X
1.58306
Dipole Y
0.43013
Dipole Z
9e-05
Iac Mean
1.3226
In Ch Ikey
FDJURJXPMJANDW-UHFFFAOYSA-NVYQXIUVIYICVCM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
3.753.7500667667.8287783977.828778;
3.750067
Suppress
0
Tcm Name
白芨
Admet Bbb
0.466
Chi V 3 C
0.44632
Chi V 3 P
3.02327
Es Sum D O
0
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
48.9362
Jurs Rasa
0.78421
Jurs Rncg
0.25204
Jurs Rncs
13.3406
Jurs Rpcg
0.24905
Jurs Rpcs
1.68426
Jurs Rpsa
0.21578
Jurs Sasa
464.752
Jurs Tasa
364.463
Jurs Tpsa
100.289
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
78.1315
Shadow Xz
39.6001
Shadow Yz
25.0877
Shadow Nu
4.11006
Tcm Name2
BAI JI
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/14154.mol2
Reference
658, 5022
Chi V 3 Ch
0
Dipole Mag
1.64046
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
9.604
Es Sum Ss O
10.346
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7448
Kappa 2 Am
6.47605
Kappa 3 Am
3.89294
Num Hdonors
12
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
13.331
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.049
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
3.263
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-172.505
Jurs Dpsa 3
49.9639
Jurs Fnsa 1
0.68558
Jurs Fnsa 2
-0.98139
Jurs Fnsa 3
-0.09276
Jurs Fpsa 1
0.31441
Jurs Fpsa 2
0.09775
Jurs Fpsa 3
0.01474
Jurs Pnsa 1
318.628
Jurs Pnsa 2
-456.099
Jurs Pnsa 3
-43.11
Jurs Ppsa 1
146.123
Jurs Ppsa 3
6.85388
Jurs Wnsa 1
148.083
Jurs Wnsa 2
-211.973
Jurs Wnsa 3
-20.0355
Jurs Wpsa 1
67.9111
Jurs Wpsa 3
3.18535
Num Pi Bonds
0
Tcm Name En
Common Bletilla
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
38.675
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.737
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
1
Admet Alog P98
3.986
Admet Ext Ppb
0.585757
Drug Likeness
0.8690.895
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
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.25666
Shadow Xyfrac
0.60547
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.79905
Strain Energy
30.47
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
258.126
Molecular Sasa
477.836
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9754
Shadow Ylength
9.23357
Shadow Zlength
3.40027
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)OCOC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O
Molecular Savol
418.349
Molecule Weight
244.31258.34
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.793734
Admet Solubility
-4.09
Canonical Smiles
COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)OCOC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O
Herb Alias Names
batatasin III56684-87-81-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane3,3'-dihydroxy-5-methoxybibenzylBatatasinIIIBatatasin III (4)Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-CHEMBL450788SCHEMBL11505373
Minimized Energy
-2.86
Molecular Volume
211.63
Molecular Weight
244.29258.312
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3C16H18O3
Num Rotatable Bonds
45
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.344
Admet Ext Hepatotoxic
-2.00314
Admet Unknown Alog P98
0
Molecular Surface Area
282.28
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
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.134
Admet Ext Ppb Applicability#Md
9.46409
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.58892
Admet Ext Ppb Applicability#Mdpvalue
0.980099
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
10.8905
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.204132
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008728