Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8443
- Core Entity Id
- 12554
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxymitragynine
- Name En
- Pubchem Id
- 139024851
- Smiles Canonical
- CCC1CN2CCC3(C(=NC4=C3C(=CC=C4)OC)C2CC1C(=COC)C(=O)OC)O
- Molecular Formula
- C23H30N2O5
- Molecular Weight
- 414.5020
- Inchikey
- RYENLSMHLCNXJT-CYXFISRXSA-N
- Inchi
- InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1
- Isomeric Smiles
- CC[C@@H]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7926
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-hydroxymitragynine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxymitragynine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxymitragynine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
174418-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
174418-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2T3TWA75R0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2T3TWA75R0
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy Mitragynine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy Mitragynine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxycorynantheidine hydroxyindolenine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxycorynantheidine hydroxyindolenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL61630
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL61630
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mitragynine hydroxyindolenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mitragynine hydroxyindolenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2T3TWA75R0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2T3TWA75R0
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[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.
174418-82-72T3TWA75R07-Hydroxy Mitragynine9-Methoxycorynantheidine hydroxyindolenineCHEMBL61630Mitragynine hydroxyindolenineUNII-2T3TWA75R0methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013289
Tcmid
10527
Tcm Id
142141944019441
Pub Chem
13902485144301524
Tcmbank
TCMBANKIN050059
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1
Mol Wt
414.5020000000002
Smiles
CCC1CN2CCC3(C(=NC4=C3C(=CC=C4)OC)C2CC1C(=COC)C(=O)OC)O
Mol Log P
2.792600000000002
In Ch Ikey
RYENLSMHLCNXJT-CYXFISRXSA-N
Mol2 Path
/TCM_database/2007_3d_all/10528.mol2
Reference
5069
Num Hdonors
1
Drug Likeness
0.453
Num Hacceptors
7
Isomeric Smiles
CC[C@@H]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)O
Canonical Smiles
CCC1CN2CCC3(C(=NC4=C3C(=CC=C4)OC)C2CC1C(=COC)C(=O)OC)O
Herb Alias Names
7-Hydroxy Mitragynine174418-82-7Mitragynine hydroxyindolenineCHEMBL616302T3TWA75R0methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate7-hydroxy-mitragynineUNII-2T3TWA75R09-Methoxycorynantheidine hydroxyindolenine
Molecular Weight
414.5 g/mol
Molecular Formula
C23H30N2O5
Molecular Formula
C23H30N2O5
Num Rotatable Bonds
5