Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6811
- Core Entity Id
- 10751
- Source Entity Count
- 1
- Preferred Name
- 5alpha-hydroxytriptonide
- Name En
- Pubchem Id
- 10384773
- Smiles Canonical
- CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5(CC7C4(C2=O)O7)O)COC6=O)C
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3890
- Inchikey
- SVWZPKRMGJFEFO-COQXYOOISA-N
- Inchi
- InChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5(C[C@H]7[C@]4(C2=O)O7)O)COC6=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4262
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-alpha-Hydroxytriptonide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-hydroxytriptonide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-hydroxytriptonide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-Hydroxytriptonide, 6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxytriptonide, 6
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM85129
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM85129
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3358843
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3358843
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13605261
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13605261
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-alpha-Hydroxytriptonide5-Hydroxytriptonide, 6BDBM85129CHEMBL3358843SCHEMBL13605261
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011425
Npass
NPC240509
Tcmid
10814
Sym Map
SMIT15924
Pub Chem
10384773
Etcm Ingredient
5-alpha-Hydroxytriptonide
Itcmdb Generated
ITX-INGREDIENT-4947C9A80ED4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1
Mol Wt
374.3890000000001
Mol Log P
0.4262
In Ch Ikey
SVWZPKRMGJFEFO-COQXYOOISA-N
Num Hdonors
1
Drug Likeness
0.524
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5(C[C@H]7[C@]4(C2=O)O7)O)COC6=O)C
Canonical Smiles
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5(CC7C4(C2=O)O7)O)COC6=O)C
Herb Alias Names
5-Hydroxytriptonide, 6CHEMBL3358843SCHEMBL13605261BDBM85129
Molecular Weight
374.140
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.711