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: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30959
- Core Entity Id
- 37595
- Source Entity Count
- 1
- Preferred Name
- Psychotrine
- Name En
- Pubchem Id
- 65380
- Smiles Canonical
- CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC
- Molecular Formula
- C28H36N2O4
- Molecular Weight
- 464.6060
- Inchikey
- NCALAYAMQHIWMN-REIDKSKDSA-N
- Inchi
- InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.7988
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psychotrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Psychotrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psychotrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psychotrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
安哥拉八角枫
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN GE LA BA JIAO FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angola Alangium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1',2'-Didehydro-7',10,11-trimethoxyemetan-6'-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1',2'-Didehydro-7',10,11-trimethoxyemetan-6'-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7633-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7633-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8S2PXP3P7C
Role
alias
Source
HERB_v2
Preferred
No
Name
8S2PXP3P7C
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8622
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8622
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463445
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463445
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emetan-6'-ol, 1',2'-didehydro-7',10,11-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Emetan-6'-ol, 1',2'-didehydro-7',10,11-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PSYCHOTRINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PSYCHOTRINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8S2PXP3P7C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8S2PXP3P7C
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
安哥拉八角枫AN GE LA BA JIAO FENGAngola Alangium*1',2'-Didehydro-7',10,11-trimethoxyemetan-6'-ol1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one7633-29-68S2PXP3P7CCHEBI:8622CHEMBL463445Emetan-6'-ol, 1',2'-didehydro-7',10,11-trimethoxy-PSYCHOTRINE [MI]UNII-8S2PXP3P7C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041142
Tcmid
18081
Tcm Id
1110513463
Pub Chem
65380
Tcmbank
TCMBANKIN049314
Etcm Ingredient
Psychotrine
Itcmdb Generated
ITX-INGREDIENT-94F3AF6EBA62
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1
Mol Wt
464.6060000000003
Mol Log P
4.798800000000006
In Ch Ikey
NCALAYAMQHIWMN-REIDKSKDSA-N
Tcm Name
安哥拉八角枫
Tcm Name2
AN GE LA BA JIAO FENG
Mol2 Path
/TCM_database/2007_3d_all/18095.mol2
Reference
658
Num Hdonors
1
Tcm Name En
Angola Alangium*
Drug Likeness
0.665
Num Hacceptors
6
Isomeric Smiles
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC
Canonical Smiles
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC
Herb Alias Names
7633-29-6UNII-8S2PXP3P7C8S2PXP3P7CCHEBI:8622Emetan-6'-ol, 1',2'-didehydro-7',10,11-trimethoxy-PSYCHOTRINE [MI]CHEMBL4634451',2'-Didehydro-7',10,11-trimethoxyemetan-6'-ol1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
Molecular Weight
464.270
Molecular Weight
464.6 g/mol
Molecular Formula
C28H36N2O4
Molecular Formula
C28H36N2O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.665