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
- 30
- Core Entity Id
- 328
- Source Entity Count
- 1
- Preferred Name
- 21,23-epoxy-21alpha,24,25-trihydroxytirucalla-7-en-3-one
- Name En
- Pubchem Id
- 73354987
- Smiles Canonical
- CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)C)O)C
- Molecular Formula
- C31H52O5
- Molecular Weight
- 504.7520
- Inchikey
- PNEVHPUMSSFAQE-FECCMMPESA-N
- Inchi
- InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)[C@@H](C(C)(C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4619
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21,23-epoxy-21alpha,24,25-trihydroxytirucalla-7-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21,23-epoxy-21alpha,24,25-trihydroxytirucalla-7-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL2392320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2392320
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL2392320
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003524
Npass
NPC216260
Tcmid
42690
Pub Chem
73354987
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1
Mol Wt
504.7520000000003
Mol Log P
5.461900000000007
In Ch Ikey
PNEVHPUMSSFAQE-FECCMMPESA-N
Num Hdonors
3
Drug Likeness
0.443
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)[C@@H](C(C)(C)O)O)C
Canonical Smiles
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)C)O)C
Herb Alias Names
CHEMBL2392320
Molecular Formula
C31H52O5
Num Rotatable Bonds
4