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
- 32044
- Core Entity Id
- 38807
- Source Entity Count
- 1
- Preferred Name
- Rosthornin a(isodopharicin c)
- Name En
- Pubchem Id
- 101617536
- Smiles Canonical
- CC1CCC2(C(C1(C)CO)CCC34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)C
- Molecular Formula
- C23H34O5
- Molecular Weight
- 390.5200
- Inchikey
- VAXDNENIVKCKGW-KJGTUTIFSA-N
- Inchi
- InChI=1S/C23H34O5/c1-13-6-8-20(4)17(21(13,5)12-24)7-9-22-11-23(27,14(2)19(22)26)10-16(18(20)22)28-15(3)25/h13,16-18,24,27H,2,6-12H2,1,3-5H3/t13-,16+,17+,18+,20-,21-,22-,23+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0293
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosthornin a(isodopharicin c)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosthornin a(isodopharicin c)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rosthornin a(isodopharicin c)
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042458
Npass
NPC195191
Tcmid
18917
Pub Chem
101617536
Tcmbank
TCMBANKIN004728
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O5/c1-13-6-8-20(4)17(21(13,5)12-24)7-9-22-11-23(27,14(2)19(22)26)10-16(18(20)22)28-15(3)25/h13,16-18,24,27H,2,6-12H2,1,3-5H3/t13-,16+,17+,18+,20-,21-,22-,23+/m1/s1
Mol Wt
390.5200000000002
Smiles
CC1CCC2(C(C1(C)CO)CCC34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)C
Mol Log P
3.029300000000002
In Ch Ikey
VAXDNENIVKCKGW-KJGTUTIFSA-N
Num Hdonors
2
Drug Likeness
0.559
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)C
Canonical Smiles
CC1CCC2(C(C1(C)CO)CCC34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)C
Molecular Formula
C23H34O5
Molecular Formula
C23H34O5
Num Rotatable Bonds
2