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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33340
- Core Entity Id
- 40249
- Source Entity Count
- 1
- Preferred Name
- Sikkimotoxin
- Name En
- Pubchem Id
- 3010626
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC(=C(C=C24)OC)OC)O
- Molecular Formula
- C23H26O8
- Molecular Weight
- 430.4530
- Inchikey
- JQNGRAVMNACCCG-MGNXDGSBSA-N
- Inchi
- InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6977
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7000
- Polar Surface Area
- 92.6800
- Molecular Volume
- 346.0800
- Alogp
- 2.3100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sikkimotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sikkimotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sikkimotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sikkimotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
18651-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
18651-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2288931
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2288931
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3ar-(3aalpha,4alpha,9alpha,9abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3ar-(3aalpha,4alpha,9alpha,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
P32T3N2QMR
Role
alias
Source
HERB_v2
Preferred
No
Name
P32T3N2QMR
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sikkimotoxin [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sikkimotoxin [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P32T3N2QMR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P32T3N2QMR
Role
alias
Source
HERB_v2
Preferred
No
Name
桃儿七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAO ER QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common SinopodophyIIm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one18651-67-7CHEMBL2288931Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3ar-(3aalpha,4alpha,9alpha,9abeta))-Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-P32T3N2QMRSikkimotoxin [MI]UNII-P32T3N2QMR桃儿七TAO ER QICommon SinopodophyIIm
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044022
Npass
NPC220722
Tcmid
19873
Tcm Id
23902958
Pub Chem
3010626
Tcmbank
TCMBANKIN034656TCMBANKIN057245
Etcm Ingredient
Sikkimotoxin
Itcmdb Generated
ITX-INGREDIENT-174A247A60D1ITX-INGREDIENT-5A485D5CA6DB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62454
Jx
1.89863
Jy
2.00916
Bic
0.67652
Cic
1.32965
Phi
6.22572
Sic
0.73161
Log D
2.31
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
2.31
Chi 0
22.2837
Chi 1
14.9806
Chi 2
13.0083
In Ch I
InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1
Mol Wt
430.4530000000002
Pmi X
475.755
Energy
83.79
Sc 3 C
13
Sc 3 P
75
Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC(=C(C=C24)OC)OC)O
Zagreb
168
Chi 3 C
2.02803
Chi 3 P
12.298
Chi V 0
18.1309
Chi V 1
9.88933
Chi V 2
7.53696
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
4.18133
Mol Log P
2.697700000000001
Sc 3 Ch
0
Alog P Mr
111.064
Chi 3 Ch
0
Dipole X
1.05833
Dipole Y
-2.89256
Dipole Z
-2.05149
Iac Mean
1.44248
In Ch Ikey
JQNGRAVMNACCCG-MGNXDGSBSA-N
Is Chiral
0
Tcm Name
桃儿七
Admet Bbb
-0.891
Chi V 3 C
0.98791
Chi V 3 P
6.20523
Es Sum D O
12.78
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
7
Hbd Count
1
Iac Total
82.2214
Jurs Rasa
0.72101
Jurs Rncg
0.13492
Jurs Rncs
5.17547
Jurs Rpcg
0.20438
Jurs Rpcs
1.08602
Jurs Rpsa
0.27898
Jurs Sasa
588.224
Jurs Tasa
424.12
Jurs Tpsa
164.104
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.684
Shadow Xz
56.9682
Shadow Yz
49.1563
Shadow Nu
2.78217
Tcm Name2
TAO ER QI
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/7719.mol2
Reference
5
Chi V 3 Ch
0
Dipole Mag
3.70075
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
11.083
Es Sum Ss O
32.797
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.0393
Kappa 2 Am
8.75696
Kappa 3 Am
3.50059
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.231
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.659
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.345
Es Sum S Ch3
7.708
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
167.753
Jurs Dpsa 3
75.2966
Jurs Fnsa 1
0.3574
Jurs Fnsa 2
-1.02774
Jurs Fnsa 3
-0.09302
Jurs Fpsa 1
0.64259
Jurs Fpsa 2
0.83437
Jurs Fpsa 3
0.03498
Jurs Pnsa 1
210.236
Jurs Pnsa 2
-604.536
Jurs Pnsa 3
-54.7152
Jurs Ppsa 1
377.989
Jurs Ppsa 3
20.5814
Jurs Wnsa 1
123.666
Jurs Wnsa 2
-355.603
Jurs Wnsa 3
-32.1848
Jurs Wpsa 1
222.342
Jurs Wpsa 3
12.1065
Num Pi Bonds
0
Tcm Name En
Common SinopodophyIIm
Admet Psa 2 D
91.696
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.152
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.235
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
1
Admet Alog P98
2.31
Admet Ext Ppb
12.1929
Drug Likeness
0.7
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
5
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
8
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
21
Organic Count
31
Rad Of Gyration
3.50756
Shadow Xyfrac
0.62585
Shadow Xzfrac
0.65338
Shadow Yzfrac
0.73988
Strain Energy
56.98
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
430.163
Molecular Sasa
635.812
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5748
Shadow Ylength
11.868
Shadow Zlength
5.59807
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)OC)OC)O
Molecular Savol
555.881
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.42803
Admet Solubility
-3.831
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC(=C(C=C24)OC)OC)O
Herb Alias Names
Sikkimotoxin [MI]UNII-P32T3N2QMR18651-67-7P32T3N2QMRNaphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3ar-(3aalpha,4alpha,9alpha,9abeta))-Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-CHEMBL2288931(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Minimized Energy
26.81
Molecular Weight
430.160
Molecular Volume
346.08
Molecular Weight
430.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H26O8
Molecular Formula
C23H26O8
Molecular Formula
C23H26O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
115.176
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.309
Admet Ext Hepatotoxic
5.72275
Admet Unknown Alog P98
0
Molecular Surface Area
435.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
92.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
10.4243
Fda Maximum Daily Dose (Fdamdd)
0.630
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9191
Admet Ext Ppb Applicability#Mdpvalue
0.767634
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
9.27112
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.326419
Quantitative Estimate Of Drug Likeness（Qed）
0.700