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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9887
- Core Entity Id
- 14158
- Source Entity Count
- 1
- Preferred Name
- Aids446185
- Name En
- Pubchem Id
- 5317808
- Smiles Canonical
- CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)OC)OCO3
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4700
- Inchikey
- GWDFJIBHVSYXQL-SYTFOFBDSA-N
- Inchi
- InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)O)OC)OC)OC)OC)OCO3
- Cas Id
- Ob Score
- 8.7700
- Mol Logp
- 3.9784
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8080
- Polar Surface Area
- 75.6100
- Molecular Volume
- 349.8500
- Alogp
- 4.0330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AIDS446185
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aids446185
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aids446185
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aids446185
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
203U4U9E2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
203U4U9E2M
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
72960-22-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
72960-22-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5R,6S,7S,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5R,6S,7S,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522973
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522973
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gomisin O
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin O
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1788230
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1788230
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-203U4U9E2M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-203U4U9E2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
红花五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflower Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol203U4U9E2M5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-ol72960-22-6Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5R,6S,7S,13aS)-CHEMBL522973Gomisin OSCHEMBL1788230UNII-203U4U9E2M红花五味子HONG HUA WU WEI ZIRedflower Magnoliavine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014938HBIN028297
Npass
NPC230538
Tcmid
8922
Tcmsp
MOL008977
Sym Map
SMIT10175
Pub Chem
5317808
Tcmbank
TCMBANKIN054397TCMBANKIN060422
Etcm Ingredient
AIDS446185
Itcmdb Generated
ITX-INGREDIENT-0B6C147D50B8ITX-INGREDIENT-826E14187909
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58989
Jx
2.07175
Jy
2.19113
Bic
0.67921
Cic
1.31699
Phi
5.95982
Sic
0.7316
Log D
4.033
Sc 0
30
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
4.033
Chi 0
21.5766
Chi 1
14.4595
Chi 2
12.7207
In Ch I
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1
Mol Wt
416.4700000000003
Pmi X
371.378
Energy
180.42
Sc 3 C
13
Sc 3 P
74
Smiles
c12c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])c(c(OC([H])([H])[H])c(OC([H])([H])O3)c3c4[H])c4C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](C([H])([H])[H])([H])[C@]2(O[H])[H]
Zagreb
164
Chi 3 C
2.02323
Chi 3 P
12.091
Chi V 0
18.1977
Chi V 1
9.96983
Chi V 2
7.77263
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
3.86559
Mol Log P
3.978400000000002
Sc 3 Ch
0
Version
v1
Alog P Mr
110.831
Chi 3 Ch
0
Dipole X
1.52719
Dipole Y
-6.37663
Dipole Z
-0.0561
Iac Mean
1.40454
In Ch Ikey
GWDFJIBHVSYXQL-SYTFOFBDSA-N
Is Chiral
0
Ob Score
8.778.770230345
Suppress
0
Tcm Name
红花五味子
Admet Bbb
-0.085
Chi V 3 C
1.13505
Chi V 3 P
6.27198
Es Sum D O
0
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
6
Hbd Count
1
Iac Total
81.4635
Jurs Rasa
0.82716
Jurs Rncg
0.1449
Jurs Rncs
4.93741
Jurs Rpcg
0.13431
Jurs Rpcs
6.65013
Jurs Rpsa
0.17283
Jurs Sasa
579.021
Jurs Tasa
478.946
Jurs Tpsa
100.075
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
110.203
Shadow Xz
56.5446
Shadow Yz
49.4368
Shadow Nu
2.60265
Tcm Name2
HONG HUA WU WEI ZI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/3538.mol2
Reference
2, 39
Chi V 3 Ch
0
Dipole Mag
6.55719
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
11.342
Es Sum Ss O
34.2
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3943
Kappa 2 Am
8.35713
Kappa 3 Am
3.30668
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.824
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.455
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
10.501
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
37.837
Jurs Dpsa 3
64.3892
Jurs Fnsa 1
0.46732
Jurs Fnsa 2
-1.25144
Jurs Fnsa 3
-0.07348
Jurs Fpsa 1
0.53267
Jurs Fpsa 2
0.62948
Jurs Fpsa 3
0.03772
Jurs Pnsa 1
270.592
Jurs Pnsa 2
-724.607
Jurs Pnsa 3
-42.5443
Jurs Ppsa 1
308.429
Jurs Ppsa 3
21.8449
Jurs Wnsa 1
156.678
Jurs Wnsa 2
-419.562
Jurs Wnsa 3
-24.634
Jurs Wpsa 1
178.587
Jurs Wpsa 3
12.6487
Num Pi Bonds
0
Tcm Name En
Redflower Magnoliavine
Admet Psa 2 D
74.396
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
0.871
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.529
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
4.033
Admet Ext Ppb
3.60628
Drug Likeness
0.808
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
6
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
28
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.55192
Shadow Xyfrac
0.60763
Shadow Xzfrac
0.6529
Shadow Yzfrac
0.70944
Strain Energy
83.49
Es Count Ss Ch2
2
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
416.184
Molecular Sasa
634.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0134
Shadow Ylength
12.0801
Shadow Zlength
5.76849
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)O)OC)OC)OC)OC)OCO3
Molecular Savol
551.658
Molecule Weight
416.51
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.795016
Admet Solubility
-5.514
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)OC)OCO3
Herb Alias Names
Gomisin O72960-22-6UNII-203U4U9E2M203U4U9E2M(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-olBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5R,6S,7S,13aS)-GomisinOCHEMBL522973SCHEMBL1788230
Minimized Energy
96.93
Molecular Weight
416.180
Molecular Volume
349.85
Molecular Weight
416.464
Num Macro Chains
0
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.533
Admet Ext Hepatotoxic
2.35108
Admet Unknown Alog P98
0
Molecular Surface Area
432.61
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
7
Molecular Polar Surface Area
75.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.86087
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0746
Admet Ext Ppb Applicability#Mdpvalue
0.933247
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
9.41882
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002508
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263174
Quantitative Estimate Of Drug Likeness（Qed）
0.808