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
- 113
- Core Entity Id
- 1099
- Source Entity Count
- 1
- Preferred Name
- 22,23-epoxy-tirucalla-7-ene-3beta,24,25-triol
- Name En
- Pubchem Id
- 101084563
- Smiles Canonical
- CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C5C(O5)C(C(C)(C)O)O
- Molecular Formula
- C30H50O4
- Molecular Weight
- 474.7260
- Inchikey
- IAGTZTQYAGDHBI-FHGHLBCSSA-N
- Inchi
- InChI=1S/C30H50O4/c1-17(23-24(34-23)25(32)27(4,5)33)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21-25,31-33H,10-16H2,1-8H3/t17-,18+,19+,21+,22+,23?,24?,25?,28-,29+,30-/m1/s1
- Isomeric Smiles
- C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C5C(O5)C(C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4878
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22,23-Epoxy-tirucalla-7-ene-3-beta,24,25-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22,23-epoxy-tirucalla-7-ene-3beta,24,25-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22,23-epoxy-tirucalla-7-ene-3beta,24,25-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
22,23-Epoxy-tirucalla-7-ene-3-beta,24,25-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003616
Tcmid
7207
Pub Chem
101084563
Etcm Ingredient
22,23-Epoxy-tirucalla-7-ene-3-beta,24,25-triol
Itcmdb Generated
ITX-INGREDIENT-2C6C15D3C107
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O4/c1-17(23-24(34-23)25(32)27(4,5)33)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21-25,31-33H,10-16H2,1-8H3/t17-,18+,19+,21+,22+,23?,24?,25?,28-,29+,30-/m1/s1
Mol Wt
474.7260000000002
Mol Log P
5.487800000000007
In Ch Ikey
IAGTZTQYAGDHBI-FHGHLBCSSA-N
Num Hdonors
3
Drug Likeness
0.372
Num Hacceptors
4
Isomeric Smiles
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C5C(O5)C(C(C)(C)O)O
Canonical Smiles
CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C5C(O5)C(C(C)(C)O)O
Molecular Weight
474.370
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.372