Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31631
- Core Entity Id
- 38346
- Source Entity Count
- 1
- Preferred Name
- Raunescine
- Name En
- Pubchem Id
- 251566
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56
- Molecular Formula
- C31H36N2O8
- Molecular Weight
- 564.6350
- Inchikey
- UGMYHMZSPHJQHL-UTYXIPFNSA-N
- Inchi
- InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2O)C(=O)OC)NC6=CC=CC=C56
- Cas Id
- Ob Score
- Mol Logp
- 3.5084
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Raunescine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Raunescine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Raunescine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
raunescine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
0063SJ21TG
Role
alias
Source
HERB_v2
Preferred
No
Name
0063SJ21TG
Role
alias
Source
itcmdb_public
Preferred
No
Name
117-73-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
117-73-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trimethoxybenzoyl methyl raunescate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trimethoxybenzoyl methyl raunescate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 17.alpha.,18.beta.-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,20alpha-Yohimban-16beta-carboxylic acid, 17alpha,18beta-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-72122
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-72122
Role
alias
Source
itcmdb_public
Preferred
No
Name
Raunescine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Raunescine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0063SJ21TG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0063SJ21TG
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0063SJ21TG117-73-73,4,5-Trimethoxybenzoyl methyl raunescate3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 17.alpha.,18.beta.-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate)3beta,20alpha-Yohimban-16beta-carboxylic acid, 17alpha,18beta-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate)NSC-72122Raunescine [MI]UNII-0063SJ21TGYohimban-16-carboxylic acid, 17-hydroxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041949
Npass
NPC303096
Tcmid
18537
Tcm Id
136823771
Pub Chem
251566
Tcmbank
TCMBANKIN030385
Etcm Ingredient
Raunescine
Itcmdb Generated
ITX-INGREDIENT-59DB122C8DC6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1
Mol Wt
564.6350000000003
Smiles
COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56
Mol Log P
3.508400000000001
In Ch Ikey
UGMYHMZSPHJQHL-UTYXIPFNSA-N
Num Hdonors
2
Drug Likeness
0.434
Num Hacceptors
9
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2O)C(=O)OC)NC6=CC=CC=C56
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56
Herb Alias Names
Raunescine [MI]3,4,5-Trimethoxybenzoyl methyl raunescateNSC-72122UNII-0063SJ21TG117-73-70063SJ21TG3beta,20alpha-Yohimban-16beta-carboxylic acid, 17alpha,18beta-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate)Yohimban-16-carboxylic acid, 17-hydroxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 17.alpha.,18.beta.-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate)
Molecular Weight
564.250
Molecular Weight
564.6 g/mol
Molecular Formula
C31H36N2O8
Molecular Formula
C31H36N2O8
Molecular Formula
C31H36N2O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.434