IngredientID 35096

Thaliporphine

C20H23NO4

Relationship Network

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Herb: 5Ingredient: 1Target: 12Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35096
Core Entity Id: 42195
Source Entity Count: 1
Preferred Name: Thaliporphine
Name En
Pubchem Id: 100020
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC
Molecular Formula: C20H23NO4
Molecular Weight: 341.4070
Inchikey: SAERKXUSZPTMCQ-UHFFFAOYSA-N
Inchi: InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC
Cas Id
Ob Score
Mol Logp: 3.1701
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.9290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Thaliporphine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Thaliporphine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thaliporphine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Thaliporphine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Thaliporphine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

thaliporphine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

盾叶唐松草

Role

TCM_name

Source

TCMBank

Preferred

Name

DUN YE TANG SONG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Peltateleaf Meadowrue

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(9S)-4,5,15-TRIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-16-OL

Role

alias

Source

SymMap_v2

Preferred

Name

(9S)-4,5,15-TRIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-16-OL

Role

alias

Source

TCMBank

Preferred

Name

2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,9,10-trimethoxy-6-methyl-, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,9,10-trimethoxy-6-methyl-, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

5083-88-5

Role

alias

Source

SymMap_v2

Preferred

Name

5083-88-5

Role

alias

Source

TCMBank

Preferred

Name

5083-88-5

Role

alias

Source

itcmdb_public

Preferred

Name

5083-88-5

Role

alias

Source

HERB_v2

Preferred

Name

ACM5083885

Role

alias

Source

SymMap_v2

Preferred

Name

ACM5083885

Role

alias

Source

TCMBank

Preferred

Name

AKOS005167170

Role

alias

Source

HERB_v2

Preferred

Name

AKOS005167170

Role

alias

Source

itcmdb_public

Preferred

Name

API0009944

Role

alias

Source

TCMBank

Preferred

Name

API0009944

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1397308

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1397308

Role

alias

Source

TCMBank

Preferred

Name

MFCD10039576

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD10039576

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017380-02

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00017380-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00142558-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00142558-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 310621

Role

alias

Source

HERB_v2

Preferred

Name

NSC310621

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14029527

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL14029527

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL177988

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL177988

Role

alias

Source

itcmdb_public

Preferred

Name

ST057701

Role

alias

Source

SymMap_v2

Preferred

Name

ST057701

Role

alias

Source

TCMBank

Preferred

Name

Thaliporphine

Role

alias

Source

SymMap_v2

Preferred

Name

Thaliporphine

Role

alias

Source

TCMBank

Preferred

Name

ZINC3947618

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC3947618

Role

alias

Source

TCMBank

Preferred

Name

St057701

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Thaliporphine

Role

alias

Source

HERB_v2

Preferred

Name

(6As)-2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601345982

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

盾叶唐松草DUN YE TANG SONG CAOPeltateleaf Meadowrue(9S)-4,5,15-TRIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-16-OL2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-1-ol4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,9,10-trimethoxy-6-methyl-, (S)-5083-88-5ACM5083885AKOS005167170API0009944CHEMBL1397308MFCD10039576NCGC00017380-02NCGC00142558-01NSC 310621NSC310621SCHEMBL14029527SCHEMBL177988ST057701ZINC3947618(+)-Thaliporphine(6As)-2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-olDTXSID601345982

Cross References

Trusted external identifiers retained for this final record.

Cas

5083-88-5

Herb

HBIN046206HBIN044683

Npass

NPC78222

Tcmid

21243

Tcmsp

MOL004233

Sym Map

SMIT17929SMIT06189

Pub Chem

1000206992288

Tcmbank

TCMBANKIN047134TCMBANKIN016075

Etcm Ingredient

thaliporphineST057701

Itcmdb Generated

ITX-INGREDIENT-173C7D8ACEB6ITX-INGREDIENT-99CC999858C8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3

Mol Wt

341.4070000000001

Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC

Mol Log P

3.170100000000001

Version

v1,v2

In Ch Ikey

SAERKXUSZPTMCQ-UHFFFAOYSA-N

Suppress

Tcm Name

盾叶唐松草

Tcm Name2

DUN YE TANG SONG CAO

Mol2 Path

/TCM_database/2007_3d_all/21259.mol2

Reference

660

Num Hdonors

Tcm Name En

Peltateleaf Meadowrue

Drug Likeness

0.929

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC

Molecule Weight

341.44

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC

Herb Alias Names

5083-88-5NSC 3106212,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-1-ol4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,9,10-trimethoxy-6-methyl-, (S)-2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-olSCHEMBL177988NSC310621AKOS005167170NSC-310621

Molecular Weight

341.160

Molecular Weight

341.4 g/mol

Molecular Formula

C20H23NO4

Molecular Formula

C20H23NO4

Molecular Formula

C20H23NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.947

Quantitative Estimate Of Drug Likeness（Qed）

0.929