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
- 13033
- Core Entity Id
- 17656
- Source Entity Count
- 1
- Preferred Name
- Broussonetine r
- Name En
- Pubchem Id
- 10594515
- Smiles Canonical
- C1CC(=C(C(=O)C1)CCC(C2C(C(C(N2)CO)O)O)O)CCCCO
- Molecular Formula
- C18H31NO6
- Molecular Weight
- 357.4470
- Inchikey
- IDNFDNMPJCCARF-JVNHZCFISA-N
- Inchi
- InChI=1S/C18H31NO6/c20-9-2-1-4-11-5-3-6-14(22)12(11)7-8-15(23)16-18(25)17(24)13(10-21)19-16/h13,15-21,23-25H,1-10H2/t13-,15-,16-,17-,18-/m1/s1
- Isomeric Smiles
- C1CC(=C(C(=O)C1)CC[C@H]([C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O)CCCCO
- Cas Id
- Ob Score
- Mol Logp
- -0.6058
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonetine r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
broussonetine r
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018875
Npass
NPC211472
Tcmid
2639
Pub Chem
10594515
Tcmbank
TCMBANKIN015998
Etcm Ingredient
Broussonetine R
Itcmdb Generated
ITX-INGREDIENT-B0AECD247F08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H31NO6/c20-9-2-1-4-11-5-3-6-14(22)12(11)7-8-15(23)16-18(25)17(24)13(10-21)19-16/h13,15-21,23-25H,1-10H2/t13-,15-,16-,17-,18-/m1/s1
Mol Wt
357.4470000000002
Smiles
C1CC(=C(C(=O)C1)CCC(C2C(C(C(N2)CO)O)O)O)CCCCO
Mol Log P
-0.605799999999999
In Ch Ikey
IDNFDNMPJCCARF-JVNHZCFISA-N
Num Hdonors
6
Drug Likeness
0.304
Num Hacceptors
7
Isomeric Smiles
C1CC(=C(C(=O)C1)CC[C@H]([C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O)CCCCO
Canonical Smiles
C1CC(=C(C(=O)C1)CCC(C2C(C(C(N2)CO)O)O)O)CCCCO
Molecular Weight
357.220
Molecular Weight
357.4 g/mol
Molecular Formula
C18H31NO6
Molecular Formula
C18H31NO6
Molecular Formula
C18H31NO6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.441
Quantitative Estimate Of Drug Likeness（Qed）
0.369