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
- 3951
- Core Entity Id
- 7578
- Source Entity Count
- 1
- Preferred Name
- 3beta,25-dihydroxy-tirucalla-7,23-diene
- Name En
- Pubchem Id
- 56930240
- Smiles Canonical
- CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- UJGVEQGNNKXYLU-ZWERWIPFSA-N
- Inchi
- InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,11,16,20-22,24-25,31-32H,10,12-15,17-19H2,1-8H3/b16-9-/t20-,21-,22-,24-,25-,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@@H](C/C=C\C(C)(C)O)[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
- Cas Id
- Ob Score
- Mol Logp
- 7.3058
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-beta,25-Dihydroxy-tirucalla-7,23-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,25-dihydroxy-tirucalla-7,23-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,25-dihydroxy-tirucalla-7,23-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-beta,25-Dihydroxy-tirucalla-7,23-diene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008080
Tcmid
6152
Pub Chem
56930240
Etcm Ingredient
3-beta,25-Dihydroxy-tirucalla-7,23-diene
Itcmdb Generated
ITX-INGREDIENT-E41ED3C40025
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,11,16,20-22,24-25,31-32H,10,12-15,17-19H2,1-8H3/b16-9-/t20-,21-,22-,24-,25-,28+,29-,30+/m0/s1
Mol Wt
442.7280000000002
Mol Log P
7.30580000000001
In Ch Ikey
UJGVEQGNNKXYLU-ZWERWIPFSA-N
Num Hdonors
2
Drug Likeness
0.448
Num Hacceptors
2
Isomeric Smiles
C[C@@H](C/C=C\C(C)(C)O)[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
Canonical Smiles
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
Molecular Weight
442.380
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.448