Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18477
- Core Entity Id
- 23715
- Source Entity Count
- 1
- Preferred Name
- Ervadivaricatine b
- Name En
- Pubchem Id
- 183141
- Smiles Canonical
- CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
- Molecular Formula
- C43H54N4O5
- Molecular Weight
- 706.9280
- Inchikey
- YBBXESOBDXAWTH-SORPUKNISA-N
- Inchi
- InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28?,31?,35+,37+,40+,43-/m1/s1
- Isomeric Smiles
- CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.5688
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ervadivaricatine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ervadivaricatine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ervadivaricatine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
204581-20-4
Role
alias
Source
HERB_v2
Preferred
No
Name
204581-20-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40942632
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40942632
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 12-methoxy-13-(17-methoxy-17-oxo-19,20-dihydrovobasan-3-yl)ibogamine-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 12-methoxy-13-(17-methoxy-17-oxo-19,20-dihydrovobasan-3-yl)ibogamine-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
204581-20-4DTXSID40942632Methyl 12-methoxy-13-(17-methoxy-17-oxo-19,20-dihydrovobasan-3-yl)ibogamine-18-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025625
Npass
NPC17437
Tcmid
7292
Pub Chem
18314144418786
Tcmbank
TCMBANKIN010175
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28?,31?,35+,37+,40+,43-/m1/s1
Mol Wt
706.9280000000001
Smiles
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
Mol Log P
6.568800000000008
In Ch Ikey
YBBXESOBDXAWTH-SORPUKNISA-N
Num Hdonors
2
Drug Likeness
0.219
Num Hacceptors
7
Isomeric Smiles
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
Canonical Smiles
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
Herb Alias Names
204581-20-4DTXSID40942632Methyl 12-methoxy-13-(17-methoxy-17-oxo-19,20-dihydrovobasan-3-yl)ibogamine-18-carboxylate
Molecular Weight
706.9 g/mol
Molecular Formula
C43H54N4O5
Molecular Formula
C43H54N4O5
Num Rotatable Bonds
6