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
- 6809
- Core Entity Id
- 10748
- Source Entity Count
- 1
- Preferred Name
- 5alpha-hydroxy-4-epi-ilicicacid methyl ester
- Name En
- Pubchem Id
- 10085194
- Smiles Canonical
- CC12CCCC(C1(CC(CC2)C(=C)C(=O)OC)O)(C)O
- Molecular Formula
- C16H26O4
- Molecular Weight
- 282.3800
- Inchikey
- GPOKPUXLJPSKPE-OJLVUWQFSA-N
- Inchi
- InChI=1S/C16H26O4/c1-11(13(17)20-4)12-6-9-14(2)7-5-8-15(3,18)16(14,19)10-12/h12,18-19H,1,5-10H2,2-4H3/t12-,14-,15+,16+/m1/s1
- Isomeric Smiles
- C[C@]12CCC[C@]([C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)O)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1880
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-alpha-Hydroxy-4-epi-ilicic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-hydroxy-4-epi-ilicicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-hydroxy-4-epi-ilicicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL452244
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452244
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-alpha-Hydroxy-4-epi-ilicic acid methyl esterCHEMBL452244
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011423
Npass
NPC50847
Tcmid
10071
Pub Chem
10085194
Etcm Ingredient
5-alpha-Hydroxy-4-epi-ilicic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-3D4FB97C0B83
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H26O4/c1-11(13(17)20-4)12-6-9-14(2)7-5-8-15(3,18)16(14,19)10-12/h12,18-19H,1,5-10H2,2-4H3/t12-,14-,15+,16+/m1/s1
Mol Wt
282.3799999999999
Mol Log P
2.188
In Ch Ikey
GPOKPUXLJPSKPE-OJLVUWQFSA-N
Num Hdonors
2
Drug Likeness
0.602
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC[C@]([C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)O)(C)O
Canonical Smiles
CC12CCCC(C1(CC(CC2)C(=C)C(=O)OC)O)(C)O
Herb Alias Names
CHEMBL452244
Molecular Weight
282.180
Molecular Formula
C16H26O4
Molecular Formula
C16H26O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.602