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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15889
- Core Entity Id
- 20829
- Source Entity Count
- 1
- Preferred Name
- (+)-cycloolivil
- Name En
- Pubchem Id
- 5316262
- Smiles Canonical
- COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4050
- Inchikey
- KCIQZCNOUZCRGH-VOBQZIQPSA-N
- Inchi
- InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- 24.5047
- Mol Logp
- 1.1349
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5310
- Polar Surface Area
- 119.6100
- Molecular Volume
- 300.8100
- Alogp
- 1.2890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Cyclo-olivil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Cycloolivil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Cycloolivil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-cycloolivil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-cycloolivil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
163381-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
163381-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S,2S,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S,2S,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3064-05-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3064-05-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516536
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516536
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloolivil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloolivil
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoolivil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoolivil
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001281
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001281
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-Isoolivil
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-Isoolivil
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxytetralin-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001444
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Cyclo-olivil杜仲DU ZHONGEucommia(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol163381-96-22,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S,2S,3S)-3064-05-9CHEMBL516536CycloolivilIsoolivilMEGxp0_001281rel-Isoolivil(2S,3S,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-2,6-diol(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxytetralin-2,6-diolACon1_001444
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022323HBIN022322HBIN022324
Npass
NPC311256
Tcmid
26061332424520
Tcmsp
MOL000740
Sym Map
SMIT03273SMIT14865SMIT19018
Pub Chem
5316262
Tcmbank
TCMBANKIN035096TCMBANKIN061546
Etcm Ingredient
(+)-Cycloolivil
Itcmdb Generated
ITX-INGREDIENT-3DFAFCC98C7DITX-INGREDIENT-65FB74A46927
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60601
Jx
2.17567
Jy
2.26711
Bic
0.70302
Cic
1.14887
Phi
5.64032
Sic
0.75838
Log D
1.245
Sc 0
27
Sc 1
29
Sc 2
43
Alog P
1.289
Chi 0
19.7672
Chi 1
12.8779
Chi 2
11.5635
In Ch I
InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1
Mol Wt
376.405
Pmi X
420.864
Energy
46.42
Sc 3 C
13
Sc 3 P
61
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@](C([H])([H])O[H])([H])[C@@]2([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])c2c([H])c1O[H]
Zagreb
144
Chi 3 C
2.3057
Chi 3 P
10.486
Chi V 0
15.2153
Chi V 1
8.58902
Chi V 2
6.85936
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.02472
Mol Log P
1.134899999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
98.65
Chi 3 Ch
0
Dipole X
3.5659
Dipole Y
1.28353
Dipole Z
1.27312
Iac Mean
1.43459
In Ch Ikey
KCIQZCNOUZCRGH-VOBQZIQPSA-N
Is Chiral
0
Ob Score
24.5047344224.505
Suppress
1
Tcm Name
杜仲
Chi V 3 C
1.16847
Chi V 3 P
5.39829
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
2
Hbd Count
4
Iac Total
73.1645
Jurs Rasa
0.5843
Jurs Rncg
0.13863
Jurs Rncs
5.05043
Jurs Rpcg
0.13724
Jurs Rpcs
0.99447
Jurs Rpsa
0.41569
Jurs Sasa
540.253
Jurs Tasa
315.675
Jurs Tpsa
224.578
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
100.871
Shadow Xz
47.3027
Shadow Yz
45.197
Shadow Nu
2.50146
Tcm Name2
DU ZHONG
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/1845.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.99799
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
51.078
Es Sum Ss O
10.34
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9088
Kappa 2 Am
7.64932
Kappa 3 Am
3.38984
Num Hdonors
5
Num Chains
8
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
7.94
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.494
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
2.86
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-103.574
Jurs Dpsa 3
97.5825
Jurs Fnsa 1
0.59585
Jurs Fnsa 2
-1.70148
Jurs Fnsa 3
-0.16036
Jurs Fpsa 1
0.40414
Jurs Fpsa 2
0.30859
Jurs Fpsa 3
0.02026
Jurs Pnsa 1
321.913
Jurs Pnsa 2
-919.226
Jurs Pnsa 3
-86.6345
Jurs Ppsa 1
218.34
Jurs Ppsa 3
10.948
Jurs Wnsa 1
173.915
Jurs Wnsa 2
-496.615
Jurs Wnsa 3
-46.8046
Jurs Wpsa 1
117.959
Jurs Wpsa 3
5.91467
Num Pi Bonds
0
Tcm Name En
Eucommia
Admet Psa 2 D
121.937
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.81
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.265
Es Sum Sss Nh
0
Es Sum Ssss C
-1.557
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
1.289
Admet Ext Ppb
-3.61589
Drug Likeness
0.531
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
7
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.01028
Shadow Xyfrac
0.60595
Shadow Xzfrac
0.61224
Shadow Yzfrac
0.67916
Strain Energy
37.67
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
376.152
Molecular Sasa
570.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.902
Shadow Ylength
11.9743
Shadow Zlength
5.55754
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O
Molecular Savol
499.42
Molecule Weight
376.44
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.23561
Admet Solubility
-2.032
Canonical Smiles
COC1=C(C=C2C(C(C(CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O
Herb Alias Names
CycloolivilIsoolivil3064-05-9rel-Isoolivil(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S,2S,3S)-CHEMBL516536163381-96-2MEGxp0_001281
Minimized Energy
8.75
Molecular Weight
376.150
Molecular Volume
300.81
Molecular Weight
376.4
Molecule Formula
C20H24O7
Num Macro Chains
0
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3273.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.435
Admet Ext Hepatotoxic
-0.763867
Admet Unknown Alog P98
0
Molecular Surface Area
383.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.361
Admet Ext Ppb Applicability#Md
10.5854
Fda Maximum Daily Dose (Fdamdd)
0.588
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.4061
Admet Ext Ppb Applicability#Mdpvalue
0.69675
Molecular Fractional Polar Surface Area
0.312
Admet Ext Hepatotoxic Applicability#Md
11.3221
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002117
Quantitative Estimate Of Drug Likeness（Qed）
0.531