Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21568
- Core Entity Id
- 27159
- Source Entity Count
- 1
- Preferred Name
- Holarrhetine
- Name En
- Pubchem Id
- 5318071
- Smiles Canonical
- CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C
- Molecular Formula
- C29H46N2O2
- Molecular Weight
- 454.6990
- Inchikey
- GZIHCSJHMIRZCP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3
- Isomeric Smiles
- CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2991
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Holarrhetine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Holarrhetine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Holarrhetine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
holarrhetine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029463
Npass
NPC108040
Tcmid
9584
Pub Chem
5318071
Tcmbank
TCMBANKIN019401
Etcm Ingredient
Holarrhetine
Itcmdb Generated
ITX-INGREDIENT-3CDA81AE6FA5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3
Mol Wt
454.6990000000003
Smiles
CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C
Mol Log P
5.299100000000005
In Ch Ikey
GZIHCSJHMIRZCP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.426
Num Hacceptors
4
Isomeric Smiles
CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C
Canonical Smiles
CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C
Molecular Weight
454.360
Molecular Formula
C29H46N2O2
Molecular Formula
C29H46N2O2
Molecular Formula
C29H46N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.426