Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36055
- Core Entity Id
- 43266
- Source Entity Count
- 1
- Preferred Name
- Tylophorinine
- Name En
- Pubchem Id
- 264751
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)OC)OC
- Molecular Formula
- C23H25NO4
- Molecular Weight
- 379.4560
- Inchikey
- LAWAARLALKUFQQ-CVDCTZTESA-N
- Inchi
- InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@@H]3O)C5=CC(=C(C=C52)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.0302
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tylophorinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tylophorinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tylophorinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tylophorinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(13as,14r)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13as,14r)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
571-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
571-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL398325
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL398325
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90972565
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90972565
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo(f,h)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-, (13aS-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo(f,h)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-, (13aS-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC100055
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC100055
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pergularinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pergularinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tylophorinine; (-)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tylophorinine; (-)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol(13as,14r)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol571-70-0CHEMBL398325DTXSID90972565Dibenzo(f,h)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-, (13aS-cis)-NSC100055PergularinineTylophorinine; (-)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
571-70-0
Herb
HBIN047425HBIN047426
Npass
NPC233650
Tcmid
22137
Tcm Id
24177302301
Pub Chem
264751
Tcmbank
TCMBANKIN034196TCMBANKIN033419
Etcm Ingredient
Tylophorinine
Itcmdb Generated
ITX-INGREDIENT-D6219AAB985A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1
Mol Wt
379.4560000000001
Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)OC)OC
Mol Log P
4.030200000000003
In Ch Ikey
LAWAARLALKUFQQ-CVDCTZTESA-N
Num Hdonors
1
Drug Likeness
0.697
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@@H]3O)C5=CC(=C(C=C52)OC)OC
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)OC)OC
Herb Alias Names
Pergularinine571-70-0CHEMBL398325(13as,14r)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-olNSC100055(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizin-14-olDTXSID90972565Dibenzo(f,h)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-, (13aS-cis)-
Molecular Weight
379.180
Molecular Weight
379.4 g/mol
Molecular Formula
C23H25NO4
Molecular Formula
C23H25NO4
Molecular Formula
C23H25NO4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.864
Quantitative Estimate Of Drug Likeness（Qed）
0.697