Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26407
- Core Entity Id
- 32541
- Source Entity Count
- 1
- Preferred Name
- Methylvingramine
- Name En
- Pubchem Id
- 100933832
- Smiles Canonical
- CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)C9C1C(C8C(=O)OC)C(CN9C(=O)C(C)C)C(O1)C)OC)C)C
- Molecular Formula
- C47H58N4O8
- Molecular Weight
- 807.0010
- Inchikey
- DHCRCOKIINJIEP-HNMUMXCFSA-N
- Inchi
- InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1
- Isomeric Smiles
- C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)[C@@H]9[C@@H]1[C@H]([C@H]8C(=O)OC)[C@H](CN9C(=O)C(C)C)[C@@H](O1)C)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.2488
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylvingramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylvingramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methylvingramine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035464
Npass
NPC11177
Tcmid
34379
Pub Chem
100933832
Tcmbank
TCMBANKIN020081
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1
Mol Wt
807.0010000000001
Smiles
CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)C9C1C(C8C(=O)OC)C(CN9C(=O)C(C)C)C(O1)C)OC)C)C
Mol Log P
6.248820000000006
In Ch Ikey
DHCRCOKIINJIEP-HNMUMXCFSA-N
Num Hdonors
0
Drug Likeness
0.21
Num Hacceptors
11
Isomeric Smiles
C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)[C@@H]9[C@@H]1[C@H]([C@H]8C(=O)OC)[C@H](CN9C(=O)C(C)C)[C@@H](O1)C)OC)C)C
Canonical Smiles
CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)C9C1C(C8C(=O)OC)C(CN9C(=O)C(C)C)C(O1)C)OC)C)C
Molecular Weight
807 g/mol
Molecular Formula
C47H58N4O8
Molecular Formula
C47H58N4O8
Num Rotatable Bonds
6