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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31751
- Core Entity Id
- 38480
- Source Entity Count
- 1
- Preferred Name
- Resiniferonol
- Name En
- Pubchem Id
- 162824
- Smiles Canonical
- CC1CC(C(C2C1(C3C=C(C(=O)C3(CC(=C2)CO)O)C)O)O)(C(=C)C)O
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- XJOIANWCBZYENR-IXUTXISSSA-N
- Inchi
- InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2403
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4480
- Polar Surface Area
- 118.2200
- Molecular Volume
- 302.1800
- Alogp
- 0.0420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Resiniferonol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Resiniferonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Resiniferonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
resiniferonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
57444-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
57444-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benz(e)azulen-3(3aH)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benz(e)azulen-3(3aH)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09178
Role
alias
Source
HERB_v2
Preferred
No
Name
C09178
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8810
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8810
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521374
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10972921
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10972921
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108152
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108152
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZC2Z84XZ8S
Role
alias
Source
HERB_v2
Preferred
No
Name
ZC2Z84XZ8S
Role
alias
Source
itcmdb_public
Preferred
No
Name
树脂大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU ZHI DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Resinoid Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one57444-60-7Benz(e)azulen-3(3aH)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-C09178CHEBI:8810CHEMBL521374DTXSID10972921Q27108152ZC2Z84XZ8S树脂大戟SHU ZHI DA JIResinoid Euphorbia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042103
Tcmid
18625
Sym Map
SMIT26467
Pub Chem
162824
Tcmbank
TCMBANKIN026738TCMBANKIN057083
Itcmdb Generated
ITX-INGREDIENT-EDE8EC2CABBDITX-INGREDIENT-A41286B30394
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94622
Jx
2.17378
Jy
2.24468
Bic
0.78924
Cic
0.75421
Phi
4.37091
Sic
0.83954
Log D
0.042
Sc 0
26
Sc 1
28
Sc 2
47
Type
Other ingredients
Alog P
0.042
Chi 0
19.6543
Chi 1
11.9234
Chi 2
12.3011
In Ch I
InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1
Mol Wt
364.438
Pmi X
225.032
Energy
69.93
Sc 3 C
20
Sc 3 P
70
Smiles
CC1CC(C(C2C1(C3C=C(C(=O)C3(CC(=C2)CO)O)C)O)O)(C(=C)C)O
Zagreb
150
Chi 3 C
3.46762
Chi 3 P
11.5107
Chi V 0
15.4368
Chi V 1
8.97346
Chi V 2
8.40821
Kappa 1
20.727
Kappa 2
6.51878
Kappa 3
2.70367
Mol Log P
0.2403
Sc 3 Ch
0
Version
v2
Alog P Mr
97.611
Chi 3 Ch
0
Dipole X
3.53401
Dipole Y
-1.9927
Dipole Z
2.05739
Iac Mean
1.37425
In Ch Ikey
XJOIANWCBZYENR-IXUTXISSSA-N
Is Chiral
0
Suppress
0
Tcm Name
树脂大戟
Chi V 3 C
1.96844
Chi V 3 P
6.80491
Es Sum D O
12.651
Es Sum T N
0
E Adj Equ
414.789
E Adj Mag
616.131
Hba Count
1
Hbd Count
2
Iac Total
74.2096
Jurs Rasa
0.65865
Jurs Rncg
0.1439
Jurs Rncs
6.5376
Jurs Rpcg
0.24545
Jurs Rpcs
0.88926
Jurs Rpsa
0.34134
Jurs Sasa
516.673
Jurs Tasa
340.31
Jurs Tpsa
176.363
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
87.2182
Shadow Xz
57.1787
Shadow Yz
43.0269
Shadow Nu
1.97855
Tcm Name2
SHU ZHI DA JI
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/7290.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.54895
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
54.614
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4515
Kappa 2 Am
5.8424
Kappa 3 Am
2.36669
Num Hdonors
5
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.785
Es Sum Dds N
0
Es Sum Ds Ch
3.082
Es Sum Dss C
0.614
Es Sum S Ch3
4.938
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.452
Jurs Dpsa 3
83.3613
Jurs Fnsa 1
0.86817
Jurs Fnsa 2
-2.36494
Jurs Fnsa 3
-0.15323
Jurs Fpsa 1
0.13182
Jurs Fpsa 2
0.1022
Jurs Fpsa 3
0.00811
Jurs Pnsa 1
448.563
Jurs Pnsa 2
-1221.9
Jurs Pnsa 3
-79.1686
Jurs Ppsa 1
68.1104
Jurs Ppsa 3
4.19269
Jurs Wnsa 1
231.76
Jurs Wnsa 2
-631.321
Jurs Wnsa 3
-40.9043
Jurs Wpsa 1
35.1908
Jurs Wpsa 3
2.16625
Num Pi Bonds
0
Tcm Name En
Resinoid Euphorbia*
Admet Psa 2 D
121.378
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.489
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.83
Es Sum Sss Nh
0
Es Sum Ssss C
-5.119
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
0.042
Admet Ext Ppb
-4.92857
Drug Likeness
0.448
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
3
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
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
2.7346
Shadow Xyfrac
0.64539
Shadow Xzfrac
0.66574
Shadow Yzfrac
0.62995
Strain Energy
18.56
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
364.189
Molecular Sasa
520.312
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0358
Shadow Ylength
10.3668
Shadow Zlength
6.58851
Admet Bbb Level
4
Isomeric Smiles
C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O
Molecular Savol
449.919
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.02901
Admet Solubility
-0.931
Canonical Smiles
CC1CC(C(C2C1(C3C=C(C(=O)C3(CC(=C2)CO)O)C)O)O)(C(=C)C)O
Herb Alias Names
57444-60-7CHEBI:8810(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-oneBenz(e)azulen-3(3aH)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-ZC2Z84XZ8SCHEMBL521374DTXSID10972921C09178Q27108152
Minimized Energy
51.37
Molecular Volume
302.18
Molecular Weight
364.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
220.998
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.084
Admet Ext Hepatotoxic
-4.7916
Admet Unknown Alog P98
0
Molecular Surface Area
378.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
118.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.424
Admet Ext Ppb Applicability#Md
11.4463
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7932
Admet Ext Ppb Applicability#Mdpvalue
0.270488
Molecular Fractional Polar Surface Area
0.312
Admet Ext Hepatotoxic Applicability#Md
10.7732
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012434