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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28760
- Core Entity Id
- 35154
- Source Entity Count
- 1
- Preferred Name
- Otobain
- Name En
- Pubchem Id
- 442928
- Smiles Canonical
- CC1CC2=C(C(C1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- HTUIKPYRGODLDO-VNBZBWLYSA-N
- Inchi
- InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 4.1042
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7910
- Polar Surface Area
- 36.9200
- Molecular Volume
- 266.8500
- Alogp
- 4.6660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Otobain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Otobain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
otobain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
otobain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1TL45YF84D
Role
alias
Source
HERB_v2
Preferred
No
Name
1TL45YF84D
Role
alias
Source
itcmdb_public
Preferred
No
Name
3738-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3738-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7803
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7803
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-119120
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-119120
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-407222
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-407222
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho(1,2-d)-1,3-dioxole, 9-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-7,8-dimethyl-, (7S,8R,9R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(1,2-d)-1,3-dioxole, 9-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-7,8-dimethyl-, (7S,8R,9R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Otobain [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Otobain [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1TL45YF84D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1TL45YF84D
Role
alias
Source
itcmdb_public
Preferred
No
Name
菲律宾肉豆蔻;奥托肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI LV BIN ROU DOU KOU;AO TUO ROU DOU KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Antao Nutmeg;Otoba Nutmeg*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole1TL45YF84D3738-01-0CHEBI:7803NSC-119120NSC-407222Naphtho(1,2-d)-1,3-dioxole, 9-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-7,8-dimethyl-, (7S,8R,9R)-Otobain [MI]UNII-1TL45YF84D菲律宾肉豆蔻;奥托肉豆蔻FEI LV BIN ROU DOU KOU;AO TUO ROU DOU KOUAntao Nutmeg;Otoba Nutmeg*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038400
Npass
NPC247307
Tcmid
16256
Pub Chem
442928
Tcmbank
TCMBANKIN006720TCMBANKIN053683
Etcm Ingredient
otobain
Itcmdb Generated
ITX-INGREDIENT-2760C0AFF406ITX-INGREDIENT-678FBDC94222
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
1.64358
Jy
1.70801
Bic
0.6719
Cic
1.16666
Phi
3.28341
Sic
0.74554
Log D
4.666
Sc 0
24
Sc 1
28
Sc 2
42
Alog P
4.666
Chi 0
16.2588
Chi 1
11.7203
Chi 2
10.9433
In Ch I
InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1
Mol Wt
324.376
Pmi X
237.268
Energy
79.7
Sc 3 C
10
Sc 3 P
62
Smiles
CC1CC2=C(C(C1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5
Zagreb
140
Chi 3 C
1.61979
Chi 3 P
10.1631
Chi V 0
13.8731
Chi V 1
8.53043
Chi V 2
7.00304
Kappa 1
16.1939
Kappa 2
6.31065
Kappa 3
2.64412
Mol Log P
4.104200000000003
Sc 3 Ch
0
Alog P Mr
88.814
Chi 3 Ch
0
Dipole X
1.19608
Dipole Y
-3.53118
Dipole Z
0.30223
Iac Mean
1.34858
In Ch Ikey
HTUIKPYRGODLDO-VNBZBWLYSA-N
Is Chiral
0
Tcm Name
菲律宾肉豆蔻;奥托肉豆蔻
Admet Bbb
0.723
Chi V 3 C
1.00974
Chi V 3 P
5.69994
Es Sum D O
0
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
4
Hbd Count
0
Iac Total
59.3379
Jurs Rasa
0.83084
Jurs Rncg
0.18007
Jurs Rncs
4.28328
Jurs Rpcg
0.20591
Jurs Rpcs
9.3996
Jurs Rpsa
0.16915
Jurs Sasa
481.398
Jurs Tasa
399.967
Jurs Tpsa
81.4311
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
87.6485
Shadow Xz
46.1947
Shadow Yz
40.4469
Shadow Nu
2.80457
Tcm Name2
FEI LV BIN ROU DOU KOU;AO TUO ROU DOU KOU
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6517.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.74047
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
0
Es Sum Ss O
22.524
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6086
Kappa 2 Am
5.39422
Kappa 3 Am
2.1822
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.543
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.36
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
4.662
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-224.415
Jurs Dpsa 3
55.7466
Jurs Fnsa 1
0.73308
Jurs Fnsa 2
-1.28619
Jurs Fnsa 3
-0.07836
Jurs Fpsa 1
0.26691
Jurs Fpsa 2
0.20558
Jurs Fpsa 3
0.03745
Jurs Pnsa 1
352.907
Jurs Pnsa 2
-619.166
Jurs Pnsa 3
-37.7179
Jurs Ppsa 1
128.492
Jurs Ppsa 3
18.0287
Jurs Wnsa 1
169.889
Jurs Wnsa 2
-298.066
Jurs Wnsa 3
-18.1574
Jurs Wpsa 1
61.8558
Jurs Wpsa 3
8.67899
Num Pi Bonds
0
Tcm Name En
Antao Nutmeg;Otoba Nutmeg*
Admet Psa 2 D
35.72
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.385
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.667
Admet Ext Ppb
4.4762
Drug Likeness
0.791
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
25
Organic Count
24
Rad Of Gyration
3.05162
Shadow Xyfrac
0.57617
Shadow Xzfrac
0.74004
Shadow Yzfrac
0.74568
Strain Energy
51.67
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
324.136
Molecular Sasa
513.448
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2312
Shadow Ylength
11.4973
Shadow Zlength
4.71772
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5
Molecular Savol
449.622
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.543277
Admet Solubility
-6.453
Canonical Smiles
CC1CC2=C(C(C1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5
Herb Alias Names
Otobain [MI]3738-01-0UNII-1TL45YF84DNSC-119120NSC-4072221TL45YF84DNaphtho(1,2-d)-1,3-dioxole, 9-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-7,8-dimethyl-, (7S,8R,9R)-CHEBI:7803(7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
Minimized Energy
28.03
Molecular Weight
324.140
Molecular Volume
266.85
Molecular Weight
324.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.575
Admet Ext Hepatotoxic
0.292385
Admet Unknown Alog P98
0
Molecular Surface Area
304.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
36.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.079
Admet Ext Ppb Applicability#Md
8.98668
Fda Maximum Daily Dose (Fdamdd)
0.714
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3792
Admet Ext Ppb Applicability#Mdpvalue
0.996928
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
9.82968
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.127982
Quantitative Estimate Of Drug Likeness（Qed）
0.791