Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7820
- Core Entity Id
- 11867
- Source Entity Count
- 1
- Preferred Name
- 6-o-acetylstritosamide
- Name En
- Pubchem Id
- 5316111
- Smiles Canonical
- CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4
- Molecular Formula
- C28H32N2O9
- Molecular Weight
- 540.5690
- Inchikey
- VSIDZJHHCDYXCJ-QVCIRLRYSA-N
- Inchi
- InChI=1S/C28H32N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)11-37-27(14)39-28-25(34)24(33)23(32)21(38-28)12-36-13(2)31/h3-7,11,17,20-21,23-25,27-29,32-34H,8-10,12H2,1-2H3/t17?,20?,21-,23-,24+,25-,27?,28+/m1/s1
- Isomeric Smiles
- CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4
- Cas Id
- Ob Score
- Mol Logp
- 1.1874
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-Acetylstritosamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-acetylstritosamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-acetylstritosamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-acetylstritosamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012613
Npass
NPC10867
Tcmid
515
Pub Chem
5316111
Tcmbank
TCMBANKIN046971
Etcm Ingredient
6-O-Acetylstritosamide
Itcmdb Generated
ITX-INGREDIENT-57D107B55D58
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)11-37-27(14)39-28-25(34)24(33)23(32)21(38-28)12-36-13(2)31/h3-7,11,17,20-21,23-25,27-29,32-34H,8-10,12H2,1-2H3/t17?,20?,21-,23-,24+,25-,27?,28+/m1/s1
Mol Wt
540.5690000000002
Smiles
CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4
Mol Log P
1.1874
In Ch Ikey
VSIDZJHHCDYXCJ-QVCIRLRYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00515.mol2
Reference
2178
Num Hdonors
4
Drug Likeness
0.331
Num Hacceptors
9
Isomeric Smiles
CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4
Canonical Smiles
CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4
Molecular Weight
540.210
Molecular Formula
C28H32N2O9
Molecular Formula
C28H32N2O9
Molecular Formula
C28H32N2O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.322