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
- 3788
- Core Entity Id
- 7397
- Source Entity Count
- 1
- Preferred Name
- 3-alpha,12alpha-scilliphaeosidin
- Name En
- Pubchem Id
- 10621012
- Smiles Canonical
- CC12CCC(C=C1CCC3C2CC(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
- Molecular Formula
- C24H32O5
- Molecular Weight
- 400.5150
- Inchikey
- OUDIAGBGSBUTLH-IWIIRVLKSA-N
- Inchi
- InChI=1S/C24H32O5/c1-22-9-7-16(25)11-15(22)4-5-18-19(22)12-20(26)23(2)17(8-10-24(18,23)28)14-3-6-21(27)29-13-14/h3,6,11,13,16-20,25-26,28H,4-5,7-10,12H2,1-2H3/t16-,17-,18-,19+,20+,22+,23+,24+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1328
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha,12alpha-scilliphaeosidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-alpha,12alpha-scilliphaeosidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007894
Tcmid
19512
Pub Chem
10621012
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O5/c1-22-9-7-16(25)11-15(22)4-5-18-19(22)12-20(26)23(2)17(8-10-24(18,23)28)14-3-6-21(27)29-13-14/h3,6,11,13,16-20,25-26,28H,4-5,7-10,12H2,1-2H3/t16-,17-,18-,19+,20+,22+,23+,24+/m1/s1
Mol Wt
400.5150000000001
Mol Log P
3.132800000000002
In Ch Ikey
OUDIAGBGSBUTLH-IWIIRVLKSA-N
Num Hdonors
3
Drug Likeness
0.63
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
Canonical Smiles
CC12CCC(C=C1CCC3C2CC(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
Molecular Formula
C24H32O5
Num Rotatable Bonds
1