Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16320
- Core Entity Id
- 21311
- Source Entity Count
- 1
- Preferred Name
- Deacetylpicraline-3,4,5-trimethoxybenzoat
- Name En
- Pubchem Id
- 15837283
- Smiles Canonical
- CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
- Molecular Formula
- C31H34N2O8
- Molecular Weight
- 562.6190
- Inchikey
- CLCDMQIWPVOTMQ-RKJOYVLNSA-N
- Inchi
- InChI=1S/C31H34N2O8/c1-6-17-15-33-24-13-20(17)29(28(35)39-5,16-40-27(34)18-11-22(36-2)26(38-4)23(12-18)37-3)30-14-25(33)41-31(24,30)32-21-10-8-7-9-19(21)30/h6-12,20,24-25,32H,13-16H2,1-5H3/b17-6+/t20-,24-,25-,29-,30-,31-/m0/s1
- Isomeric Smiles
- C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4988
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetylpicraline-3,4,5-trimethoxybenzoat
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetylpicraline-3,4,5-trimethoxybenzoat
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetylpicraline-3,4,5-trimethoxybenzoat
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
deacetylpicraline-3,4,5-trimethoxybenzoat
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50308526
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50308526
Role
alias
Source
itcmdb_public
Preferred
No
Name
Burnamine-17-O-3'',4'',5''-trimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Burnamine-17-O-3'',4'',5''-trimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL592589
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL592589
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD184240
Role
alias
Source
HERB_v2
Preferred
No
Name
PD184240
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50308526Burnamine-17-O-3'',4'',5''-trimethoxybenzoateCHEMBL592589PD184240
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022861
Npass
NPC113455
Tcmid
4767
Pub Chem
15837283
Tcmbank
TCMBANKIN031296
Etcm Ingredient
Deacetylpicraline-3,4,5-trimethoxybenzoat
Itcmdb Generated
ITX-INGREDIENT-5F1D639EB08D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H34N2O8/c1-6-17-15-33-24-13-20(17)29(28(35)39-5,16-40-27(34)18-11-22(36-2)26(38-4)23(12-18)37-3)30-14-25(33)41-31(24,30)32-21-10-8-7-9-19(21)30/h6-12,20,24-25,32H,13-16H2,1-5H3/b17-6+/t20-,24-,25-,29-,30-,31-/m0/s1
Mol Wt
562.6190000000004
Smiles
CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
Mol Log P
3.498800000000002
In Ch Ikey
CLCDMQIWPVOTMQ-RKJOYVLNSA-N
Num Hdonors
1
Drug Likeness
0.398
Num Hacceptors
10
Isomeric Smiles
C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
Canonical Smiles
CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
Herb Alias Names
CHEMBL592589BDBM50308526PD184240Burnamine-17-O-3'',4'',5''-trimethoxybenzoate
Molecular Weight
562.230
Molecular Formula
C31H34N2O8
Molecular Formula
C31H34N2O8
Molecular Formula
C31H34N2O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.398