Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35066
- Core Entity Id
- 42162
- Source Entity Count
- 1
- Preferred Name
- Thalicsimidine
- Name En
- Pubchem Id
- 98473
- Smiles Canonical
- CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC
- Molecular Formula
- C22H27NO5
- Molecular Weight
- 385.4600
- Inchikey
- KMLPLPOAFAPFFE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H27NO5/c1-23-8-7-13-18-15(23)9-12-10-16(24-2)17(25-3)11-14(12)19(18)21(27-5)22(28-6)20(13)26-4/h10-11,15H,7-9H2,1-6H3
- Isomeric Smiles
- CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC
- Cas Id
- 19775-47-4
- Ob Score
- 28.8880
- Mol Logp
- 3.4817
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalicsimidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalicsimidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalicsimidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalicsimidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
thalicsimidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,9,10-pentamethoxyaporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,9,10-pentamethoxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
19775-47-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
19775-47-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 141547
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC141547
Role
alias
Source
HERB_v2
Preferred
No
Name
PURPUREINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PURPUREINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalicsimidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalicsimidin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,9,10-pentamethoxyaporphine19775-47-44H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-, (S)-NSC 141547NSC141547PURPUREINEThalicsimidin
Cross References
Trusted external identifiers retained for this final record.
Cas
19775-47-4
Herb
HBIN046174
Npass
NPC323066
Tcmid
21230
Tcmsp
MOL008808
Sym Map
SMIT10031
Pub Chem
98473
Tcmbank
TCMBANKIN010558
Etcm Ingredient
Thalicsimidine
Itcmdb Generated
ITX-INGREDIENT-4A89D2668B6E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H27NO5/c1-23-8-7-13-18-15(23)9-12-10-16(24-2)17(25-3)11-14(12)19(18)21(27-5)22(28-6)20(13)26-4/h10-11,15H,7-9H2,1-6H3
Mol Wt
385.4600000000002
Cas Id
19775-47-4
Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC
Mol Log P
3.481700000000002
Version
v1,v2
In Ch Ikey
KMLPLPOAFAPFFE-UHFFFAOYSA-N
Ob Score
28.88828.8881679328.888168
Suppress
0
Num Hdonors
0
Drug Likeness
0.785
Num Hacceptors
6
Isomeric Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC
Molecule Weight
385.5
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC
Herb Alias Names
PURPUREINE19775-47-4ThalicsimidinNSC141547NSC 1415471,2,3,9,10-pentamethoxyaporphineNSC-1415474H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-, (S)-
Molecular Weight
401.180
Molecular Weight
385.45
Molecular Formula
C22H27NO6
Molecular Formula
C22H27NO5
Molecular Formula
C22H27NO5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.564