ITCMDBv1
IngredientID 36053

Tylophoridine

C22H23NO4

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Herb: 5Ingredient: 1Target: 10Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36053
Core Entity Id
43263
Source Entity Count
1
Preferred Name
Tylophoridine
Name En
Pubchem Id
161749
Smiles Canonical
COc1ccc2c3c(c4cc(OC)c(O)cc4c2c1)CN1CCC[C@H]1[C@H]3O
Molecular Formula
C22H23NO4
Molecular Weight
365.4290
Inchikey
CMFIDYCYVJWPPL-PGRDOPGGSA-N
Inchi
InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@H]3O)C5=CC(=C(C=C52)O)OC
Cas Id
32523-69-6
Ob Score
30.4820
Mol Logp
3.7272
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.6780
Polar Surface Area
62.1600
Molecular Volume
289.1400
Alogp
3.1780

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Tylophorinidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tylophoridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tylophoridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tylophoridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tylophoridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tylophorinidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tylophorinidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tylophorinidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tylophorinidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tylophorinidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
三分丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
娃儿藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN FEN DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WA ER TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BrackfoII icIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Manyflower Tylophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(10,9-f)indolizine-6,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo(f,H)pyrrolo(1,2-b)isoquinoline-6,14-diol-, (13aS-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo(f,H)pyrrolo(1,2-b)isoquinoline-6,14-diol-, (13aS-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
32523-69-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
32523-69-6
Role
alias
Source
TCMBank
Preferred
No
Name
32523-69-6
Role
alias
Source
HERB_v2
Preferred
No
Name
36614-30-9
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL250854
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL250854
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80108730
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80108730
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20186239
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20186239
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo(f,h)pyrrolo(1,2-b)isoquinoline-6,14-diol, 9,11,12,13,13a,14-hexahydro-3,7-dimethoxy-, (13aS-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19534276
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19534276
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tylophorinidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tylophorinidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tylophorinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tylophorinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
tylophoridine
Role
alias
Source
TCMBank
Preferred
No
Name
tylophorinidine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tylophorinidine三分丹娃儿藤SAN FEN DANWA ER TENGBrackfoII icIeManyflower Tylophora(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(10,9-f)indolizine-6,14-diol(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo(f,H)pyrrolo(1,2-b)isoquinoline-6,14-diol-, (13aS-trans)-32523-69-636614-30-9CHEMBL250854DTXCID80108730DTXSID20186239Dibenzo(f,h)pyrrolo(1,2-b)isoquinoline-6,14-diol, 9,11,12,13,13a,14-hexahydro-3,7-dimethoxy-, (13aS-trans)-SCHEMBL19534276Tylophorinidin

Cross References

Trusted external identifiers retained for this final record.

Cas
32523-69-6
Herb
HBIN047422HBIN047424
Npass
NPC42057
Tcmid
2213632168
Tcmsp
MOL012933
Sym Map
SMIT13651
Tcm Id
24176303
Pub Chem
161749
Tcmbank
TCMBANKIN009124TCMBANKIN020562TCMBANKIN057508TCMBANKIN061881
Etcm Ingredient
TylophoridineTylophorinidine
Itcmdb Generated
ITX-INGREDIENT-740A420561B4ITX-INGREDIENT-7770ED7C4EDEITX-INGREDIENT-C73DB449D78CITX-INGREDIENT-D77DA76611ED

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.20841
Jx
1.87201
Jy
1.93439
Bic
0.79623
Cic
0.54647
Phi
3.96497
Sic
0.88507
Log D
3.072
Sc 0
27
Sc 1
31
Sc 2
47
Type
Other ingredients
Alog P
3.178
Chi 0
18.7064
Chi 1
13.1177
Chi 2
12.0506
In Ch I
InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1
Mol Wt
365.4290000000001
Pmi X
392.686405.327
Energy
52.7452.97
Sc 3 C
12
Sc 3 P
71
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(O[H])c(c(c([H])c([H])c(OC([H])([H])[H])c2[H])c2c(c([H])c(O[H])c(OC([H])([H])[H])c3[H])c34)c4C5([H])[H])N5C1([H])[H]COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)O)OCc12c(c([H])c(OC([H])([H])[H])c([H])c1[H])c3c(c([H])c(OC([H])([H])[H])c(O[H])c3[H])c4c2[C@@]([H])(O[H])[C@]([H])(C([H])([H])C([H])([H])C5([H])[H])N5C4([H])[H]
Zagreb
156
Chi 3 C
1.89321
Chi 3 P
11.4029
Chi V 0
15.528
Chi V 1
9.373749.37375
Chi V 2
7.49827
Kappa 1
18.9927
Kappa 2
7.35626
Kappa 3
2.97083
Mol Log P
3.727200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.849
Chi 3 Ch
0
Dipole X
-0.65079-1.36866
Dipole Y
-0.625930.1542
Dipole Z
-0.290621.34857
Iac Mean
1.44086
In Ch Ikey
CMFIDYCYVJWPPL-PGRDOPGGSA-N
Is Chiral
0
Ob Score
30.48230.48245930.48245912
Suppress
0
Tcm Name
三分丹娃儿藤
Admet Bbb
-0.166
Chi V 3 C
0.94979
Chi V 3 P
6.212
Es Sum D O
0
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
2
Hbd Count
2
Iac Total
72.0434
Jurs Rasa
0.755330.76222
Jurs Rncg
0.19188
Jurs Rncs
6.4145
Jurs Rpcg
0.19929
Jurs Rpcs
1.34777
Jurs Rpsa
0.237770.24466
Jurs Sasa
532.978541.031
Jurs Tasa
406.247408.662
Jurs Tpsa
126.731132.369
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
101.91699.1089
Shadow Xz
40.982442.7736
Shadow Yz
42.350644.2852
Shadow Nu
2.664873.31501
Tcm Name2
SAN FEN DANWA ER TENG
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8708.mol2/TCM_database/2003_3d_all/8710.mol2
Reference
5658
Chi V 3 Ch
0
Dipole Mag
1.407641.62295
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
21.627
Es Sum Ss O
10.792
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1039
Kappa 2 Am
6.25907
Kappa 3 Am
2.43477
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.605
Es Sum Aa Nh
0
Es Sum Aaa C
3.976
Es Sum Aas C
3.462
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
3.204
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.376
Jurs Dpsa 1
-173.104-178.742
Jurs Dpsa 3
60.159262.0362
Jurs Fnsa 1
0.662390.66518
Jurs Fnsa 2
-1.33488-1.34051
Jurs Fnsa 3
-0.09644-0.09813
Jurs Fpsa 1
0.334810.3376
Jurs Fpsa 2
0.176660.17813
Jurs Fpsa 3
0.016430.01653
Jurs Pnsa 1
353.041359.887
Jurs Pnsa 2
-711.458-725.254
Jurs Pnsa 3
-51.3976-53.0891
Jurs Ppsa 1
179.937181.145
Jurs Ppsa 3
8.76168.94704
Jurs Wnsa 1
188.163194.71
Jurs Wnsa 2
-379.191-392.385
Jurs Wnsa 3
-27.3938-28.7229
Jurs Wpsa 1
95.902598.0049
Jurs Wpsa 3
4.669744.84062
Num Pi Bonds
0
Tcm Name En
BrackfoII icIeManyflower Tylophora
Admet Psa 2 D
62.843
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.958
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.338
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.178
Admet Ext Ppb
0.737015
Drug Likeness
0.678
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
5
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
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
3.611463.63842
Shadow Xyfrac
0.563940.57263
Shadow Xzfrac
0.64860.76334
Shadow Yzfrac
0.648750.7598
Strain Energy
39.6640.46
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
365.163
Molecular Sasa
558.162
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.030113.093
Shadow Ylength
13.487313.5932
Shadow Zlength
4.100495.06116
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@H]3O)C5=CC(=C(C=C52)O)OC
Molecular Savol
489.313
Molecule Weight
365.46
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
3.01094
Admet Solubility
-4.943
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)O)OC
Herb Alias Names
Tylophorinidine32523-69-6(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diolCHEMBL250854DTXSID20186239Tylophorinidin(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(10,9-f)indolizine-6,14-diolSCHEMBL19534276DTXCID801087303,7-Dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo(f,H)pyrrolo(1,2-b)isoquinoline-6,14-diol-, (13aS-trans)-
Minimized Energy
12.2813.31
Molecular Weight
365.160
Molecular Volume
289.14296.69
Molecular Weight
365.42365.422
Num Macro Chains
0
Molecular Formula
C22H23NO4
Molecular Formula
C22H23NO4
Molecular Formula
C22H23NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.551
Admet Ext Hepatotoxic
-1.94916
Admet Unknown Alog P98
0
Molecular Surface Area
355.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.16
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
12.1691
Fda Maximum Daily Dose (Fdamdd)
0.8880.922
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.509
Admet Ext Ppb Applicability#Mdpvalue
0.063869
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
12.8314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000077e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000044e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.678