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: 1Ingredient: 1Target: 9Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29223
- Core Entity Id
- 35668
- Source Entity Count
- 1
- Preferred Name
- Paynantheine
- Name En
- Pubchem Id
- 3037629
- Smiles Canonical
- COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4OC)C(=O)OC
- Molecular Formula
- C23H28N2O4
- Molecular Weight
- 396.4870
- Inchikey
- JGZKIGWXPPFMRG-CYSPOEIOSA-N
- Inchi
- InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1
- Isomeric Smiles
- CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.6011
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paynantheine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paynantheine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paynantheine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
美丽帽柱木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI MAO ZHU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beautiful Mitragyna*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Paynantheine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Paynantheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1346-36-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1346-36-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4697-66-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4697-66-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4848517
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4848517
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10904742
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10904742
Role
alias
Source
HERB_v2
Preferred
No
Name
PATULIN(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
PATULIN(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YLG43M4U5V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YLG43M4U5V
Role
alias
Source
HERB_v2
Preferred
No
Name
YLG43M4U5V
Role
alias
Source
HERB_v2
Preferred
No
Name
YLG43M4U5V
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美丽帽柱木MEI LI MAO ZHU MUBeautiful Mitragyna*(+)-Paynantheine1346-36-74697-66-9CHEMBL4848517DTXSID10904742PATULIN(RG)UNII-YLG43M4U5VYLG43M4U5Vmethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038977
Npass
NPC131260
Tcmid
16723
Pub Chem
3037629
Tcmbank
TCMBANKIN045317
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1
Mol Wt
396.4870000000001
Mol Log P
3.601100000000002
In Ch Ikey
JGZKIGWXPPFMRG-CYSPOEIOSA-N
Tcm Name
美丽帽柱木
Tcm Name2
MEI LI MAO ZHU MU
Mol2 Path
/TCM_database/2007_3d_all/16735.mol2
Reference
5069
Num Hdonors
1
Tcm Name En
Beautiful Mitragyna*
Drug Likeness
0.362
Num Hacceptors
5
Isomeric Smiles
CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC
Canonical Smiles
COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4OC)C(=O)OC
Herb Alias Names
4697-66-9(+)-Paynantheine1346-36-7PATULIN(RG)YLG43M4U5Vmethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateUNII-YLG43M4U5VCHEMBL4848517DTXSID10904742
Molecular Weight
396.5 g/mol
Molecular Formula
C23H28N2O4
Num Rotatable Bonds
5