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
- 32046
- Core Entity Id
- 38809
- Source Entity Count
- 1
- Preferred Name
- Rosthornin c
- Name En
- Pubchem Id
- 101872047
- Smiles Canonical
- CC(=O)OC1CC2CC(C3C(CCCC3(C24CCC1(C4)C)C)(C)C(=O)O)O
- Molecular Formula
- C22H34O5
- Molecular Weight
- 378.5090
- Inchikey
- KHAOHDXHMHVVOQ-QCTBGGQISA-N
- Inchi
- InChI=1S/C22H34O5/c1-13(23)27-16-11-14-10-15(24)17-20(3,18(25)26)6-5-7-21(17,4)22(14)9-8-19(16,2)12-22/h14-17,24H,5-12H2,1-4H3,(H,25,26)/t14-,15+,16+,17-,19-,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H]3[C@](CCC[C@@]3([C@]24CC[C@]1(C4)C)C)(C)C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7765
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosthornin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosthornin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rosthornin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042460
Tcmid
18919
Pub Chem
101872047
Tcmbank
TCMBANKIN046315
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O5/c1-13(23)27-16-11-14-10-15(24)17-20(3,18(25)26)6-5-7-21(17,4)22(14)9-8-19(16,2)12-22/h14-17,24H,5-12H2,1-4H3,(H,25,26)/t14-,15+,16+,17-,19-,20+,21-,22-/m0/s1
Mol Wt
378.5090000000001
Smiles
CC(=O)OC1CC2CC(C3C(CCCC3(C24CCC1(C4)C)C)(C)C(=O)O)O
Mol Log P
3.776500000000003
In Ch Ikey
KHAOHDXHMHVVOQ-QCTBGGQISA-N
Mol2 Path
/TCM_database/2007_3d_all/18934.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.715
Num Hacceptors
4
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H]3[C@](CCC[C@@]3([C@]24CC[C@]1(C4)C)C)(C)C(=O)O)O
Canonical Smiles
CC(=O)OC1CC2CC(C3C(CCCC3(C24CCC1(C4)C)C)(C)C(=O)O)O
Molecular Formula
C22H34O5
Molecular Formula
C22H34O5
Num Rotatable Bonds
2