Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 605
- Core Entity Id
- 3866
- Source Entity Count
- 1
- Preferred Name
- 24,25-dihydrowithanolide a
- Name En
- Pubchem Id
- 14605185
- Smiles Canonical
- CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O
- Molecular Formula
- C28H40O6
- Molecular Weight
- 472.6220
- Inchikey
- MLMDWCVFKUVZGH-AKAZKRMISA-N
- Inchi
- InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3/t14-,15+,16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4312
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24,25-Dihydrowithanolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24,25-dihydrowithanolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24,25-dihydrowithanolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24,25-dihydrowithanolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
108157-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
108157-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4562505
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4562505
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701120280
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701120280
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergost-2-en-26-oic acid, 6,7-epoxy-5,20,22-trihydroxy-1-oxo-, I -lactone, (5I+/-,6I+/-,7I+/-,22R,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergost-2-en-26-oic acid, 6,7-epoxy-5,20,22-trihydroxy-1-oxo-, I -lactone, (5I+/-,6I+/-,7I+/-,22R,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
108157-59-1CHEMBL4562505DTXSID701120280Ergost-2-en-26-oic acid, 6,7-epoxy-5,20,22-trihydroxy-1-oxo-, I -lactone, (5I+/-,6I+/-,7I+/-,22R,25R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004192
Npass
NPC264858
Tcmid
5739
Pub Chem
14605185
Tcmbank
TCMBANKIN042633
Etcm Ingredient
24,25-Dihydrowithanolide A
Itcmdb Generated
ITX-INGREDIENT-B072ED637B98
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3/t14-,15+,16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
Mol Wt
472.6220000000002
Smiles
CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O
Mol Log P
3.431200000000003
In Ch Ikey
MLMDWCVFKUVZGH-AKAZKRMISA-N
Mol2 Path
/TCM_database/2007_3d_all/05740.mol2
Reference
5329
Num Hdonors
2
Drug Likeness
0.472
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O
Canonical Smiles
CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O
Herb Alias Names
108157-59-1CHEMBL4562505DTXSID701120280Ergost-2-en-26-oic acid, 6,7-epoxy-5,20,22-trihydroxy-1-oxo-, I -lactone, (5I+/-,6I+/-,7I+/-,22R,25R)-
Molecular Weight
472.280
Molecular Formula
C28H40O6
Molecular Formula
C28H40O6
Molecular Formula
C28H40O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.098
Quantitative Estimate Of Drug Likeness（Qed）
0.363