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
- 27778
- Core Entity Id
- 34059
- Source Entity Count
- 1
- Preferred Name
- N,n,n',n'-tetramethyl-holarrhimine
- Name En
- Pubchem Id
- 5321891
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)CO)N(C)C
- Molecular Formula
- C25H44N2O
- Molecular Weight
- 388.6400
- Inchikey
- UCNIUVSOJLHWRM-IPPGYAQKSA-N
- Inchi
- InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17?,19-,20?,21+,22?,23?,24-,25-/m0/s1
- Isomeric Smiles
- CC([C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4181
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N,N,N',N'-Tetramethyl-holarrhimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N,n,n',n'-tetramethyl-holarrhimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N,n,n',n'-tetramethyl-holarrhimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n,n,n',n'-tetramethyl-holarrhimine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037153
Npass
NPC194435
Tcmid
21180
Pub Chem
5321891
Tcmbank
TCMBANKIN035977
Etcm Ingredient
N,N,N',N'-Tetramethyl-holarrhimine
Itcmdb Generated
ITX-INGREDIENT-E517A9A202CC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17?,19-,20?,21+,22?,23?,24-,25-/m0/s1
Mol Wt
388.6400000000002
Smiles
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)CO)N(C)C
Mol Log P
4.418100000000004
In Ch Ikey
UCNIUVSOJLHWRM-IPPGYAQKSA-N
Num Hdonors
1
Drug Likeness
0.722
Num Hacceptors
3
Isomeric Smiles
CC([C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)CO)N(C)C
Molecular Weight
388.350
Molecular Formula
C25H44N2O
Molecular Formula
C25H44N2O
Molecular Formula
C25H44N2O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.458
Quantitative Estimate Of Drug Likeness（Qed）
0.722