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
- 13034
- Core Entity Id
- 17657
- Source Entity Count
- 1
- Preferred Name
- Broussonetine s
- Name En
- Pubchem Id
- 10832551
- Smiles Canonical
- C(CCCCC(C1C(C(C(N1)CO)O)O)O)CCCC(CCCO)O
- Molecular Formula
- C18H37NO6
- Molecular Weight
- 363.4950
- Inchikey
- RLBPSCXQOMYGEN-IWGURSETSA-N
- Inchi
- InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1
- Isomeric Smiles
- C(CCCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)CCC[C@@H](CCCO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3440
- Num H Donors
- 7
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine S
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonetine s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
broussonetine s
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018876
Npass
NPC192628
Tcmid
2640
Pub Chem
10832551
Tcmbank
TCMBANKIN045704
Etcm Ingredient
Broussonetine S
Itcmdb Generated
ITX-INGREDIENT-95934271C543
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1
Mol Wt
363.4950000000002
Smiles
C(CCCCC(C1C(C(C(N1)CO)O)O)O)CCCC(CCCO)O
Mol Log P
-0.3439999999999995
In Ch Ikey
RLBPSCXQOMYGEN-IWGURSETSA-N
Mol2 Path
/TCM_database/2007_3d_all/02640.mol2
Reference
3520
Num Hdonors
7
Drug Likeness
0.21
Num Hacceptors
7
Isomeric Smiles
C(CCCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)CCC[C@@H](CCCO)O
Canonical Smiles
C(CCCCC(C1C(C(C(N1)CO)O)O)O)CCCC(CCCO)O
Molecular Weight
363.260
Molecular Weight
363.5 g/mol
Molecular Formula
C18H37NO6
Molecular Formula
C18H37NO6
Molecular Formula
C18H37NO6
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.074
Quantitative Estimate Of Drug Likeness（Qed）
0.245