Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31634
- Core Entity Id
- 38350
- Source Entity Count
- 1
- Preferred Name
- Rauvanine
- Name En
- Pubchem Id
- 201052
- Smiles Canonical
- CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC
- Molecular Formula
- C23H28N2O5
- Molecular Weight
- 412.4860
- Inchikey
- FGWJRZQNNZVCHR-FERZIJSQSA-N
- Inchi
- InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14+,16-,19+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1960
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rauvanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rauvanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rauvanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rauvanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10,11-Dimethoxy-19-methyl-16,17-didehydrooxayohimban-16-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
10,11-Dimethoxy-19-methyl-16,17-didehydrooxayohimban-16-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,11-Dimethoxy-19beta-methyl-16,17-didehydro-18-oxayohimban-16-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
10,11-Dimethoxy-19beta-methyl-16,17-didehydro-18-oxayohimban-16-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3148-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3148-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethoxy-10,11 carbomethoxy-16 hetero yohimbane-3-alpha,15-alpha,19-alpha,20-beta [French]
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethoxy-10,11 carbomethoxy-16 hetero yohimbane-3-alpha,15-alpha,19-alpha,20-beta [French]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,15R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,15R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rauvanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rauvanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17088377
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17088377
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,15R,16R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,15R,16R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Reserpiline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
reserpiline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Reserpiline
Role
alias
Source
HERB_v2
Preferred
No
Name
131-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C0N6EP99UK
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-005-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Elliptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (3beta,19alpha,20alpha)-16,17-didehydro-10,11-dimethoxy-19-methyloxayohimban-16-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
RESERPILINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Reserpilin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-C0N6EP99UK
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10,11-Dimethoxy-19-methyl-16,17-didehydrooxayohimban-16-carboxylic acid methyl ester10,11-Dimethoxy-19beta-methyl-16,17-didehydro-18-oxayohimban-16-carboxylic acid methyl ester3148-42-3Dimethoxy-10,11 carbomethoxy-16 hetero yohimbane-3-alpha,15-alpha,19-alpha,20-beta [French]Methyl (1S,15R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylateOxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl esterRauvaninSCHEMBL17088377methyl (1S,15R,16R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylateReserpiline(-)-Reserpiline131-02-2C0N6EP99UKEINECS 205-005-3ElliptamineMethyl (3beta,19alpha,20alpha)-16,17-didehydro-10,11-dimethoxy-19-methyloxayohimban-16-carboxylateRESERPILINE [MI]ReserpilinUNII-C0N6EP99UK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041953HBIN042094
Npass
NPC184672
Tcmid
1854118617
Tcm Id
113723775
Pub Chem
20105267228
Tcmbank
TCMBANKIN040937TCMBANKIN035174
Etcm Ingredient
Rauvanine
Itcmdb Generated
ITX-INGREDIENT-B7E8424B383B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14+,16-,19+/m1/s1
Mol Wt
412.4860000000002
Smiles
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC
Mol Log P
3.196000000000002
In Ch Ikey
FGWJRZQNNZVCHR-FERZIJSQSA-N
Mol2 Path
/TCM_database/2007_3d_all/18556.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.781
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC
Canonical Smiles
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC
Herb Alias Names
3148-42-3Rauvanin10,11-Dimethoxy-19-methyl-16,17-didehydrooxayohimban-16-carboxylic acid methyl estermethyl (1S,15R,16R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylateMethyl (1S,15R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylateDimethoxy-10,11 carbomethoxy-16 hetero yohimbane-3-alpha,15-alpha,19-alpha,20-beta [French]Oxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl esterSCHEMBL1708837710,11-Dimethoxy-19beta-methyl-16,17-didehydro-18-oxayohimban-16-carboxylic acid methyl ester
Molecular Weight
412.200
Molecular Weight
412.5 g/mol
Molecular Formula
C23H28N2O5
Molecular Formula
C23H28N2O5
Molecular Formula
C23H28N2O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.781