Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31635
- Core Entity Id
- 38351
- Source Entity Count
- 1
- Preferred Name
- Rauvomitine
- Name En
- Pubchem Id
- 131879510
- Smiles Canonical
- CC=C1CN2C3CC1C4C2CC5(C3N(C6=CC=CC=C65)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
- Molecular Formula
- C30H34N2O5
- Molecular Weight
- 502.6110
- Inchikey
- JHWXXJLDNKFDNH-OGWDYSPGSA-N
- Inchi
- InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6-/t18-,21-,22-,25-,27-,28+,30+/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.0467
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rauvomitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rauvomitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rauvomitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rauvomitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(17R,19E)-19,20-Didehydroajmalan-17-ol 3,4,5-trimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(17R,19E)-19,20-Didehydroajmalan-17-ol 3,4,5-trimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajmalan-17-ol, 19,20-didehydro-, 17-(3,4,5-trimethoxybenzoate), (17R,19E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalan-17-ol, 19,20-didehydro-, 17-(3,4,5-trimethoxybenzoate), (17R,19E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001146334
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001146334
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(17R,19E)-19,20-Didehydroajmalan-17-ol 3,4,5-trimethoxybenzoate466-57-9Ajmalan-17-ol, 19,20-didehydro-, 17-(3,4,5-trimethoxybenzoate), (17R,19E)-DTXSID001146334
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041954
Tcmid
18542
Pub Chem
131879510134814708
Tcmbank
TCMBANKIN043454
Etcm Ingredient
Rauvomitine
Itcmdb Generated
ITX-INGREDIENT-2459D23A50B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6-/t18-,21-,22-,25-,27-,28+,30+/m0/s1
Mol Wt
502.6110000000003
Smiles
CC=C1CN2C3CC1C4C2CC5(C3N(C6=CC=CC=C65)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
Mol Log P
4.046700000000003
In Ch Ikey
JHWXXJLDNKFDNH-OGWDYSPGSA-N
Mol2 Path
/TCM_database/2007_3d_all/18557.mol2
Reference
660, 1521
Num Hdonors
0
Drug Likeness
0.452
Num Hacceptors
7
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
Canonical Smiles
CC=C1CN2C3CC1C4C2CC5(C3N(C6=CC=CC=C65)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
Herb Alias Names
466-57-9(17R,19E)-19,20-Didehydroajmalan-17-ol 3,4,5-trimethoxybenzoateDTXSID001146334Ajmalan-17-ol, 19,20-didehydro-, 17-(3,4,5-trimethoxybenzoate), (17R,19E)-
Molecular Weight
502.250
Molecular Weight
502.6 g/mol
Molecular Formula
C30H34N2O5
Molecular Formula
C30H34N2O5
Molecular Formula
C30H34N2O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.452