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
- 27186
- Core Entity Id
- 33403
- Source Entity Count
- 1
- Preferred Name
- Naucleoside a
- Name En
- Pubchem Id
- 10052120
- Smiles Canonical
- C=CC1C2C=C3C4=C(CCN3C(=O)C2=C(OC1OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=CC=C6N4
- Molecular Formula
- C26H28N2O9
- Molecular Weight
- 512.5150
- Inchikey
- QJMQBJILYFAVTF-RMEWKRROSA-N
- Inchi
- InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,14,17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,14+,17-,20-,21+,22-,25+,26+/m1/s1
- Isomeric Smiles
- C=C[C@@H]1[C@@H]2C=C3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4
- Cas Id
- Ob Score
- Mol Logp
- 0.2679
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naucleoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Naucleoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naucleoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naucleoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
东方乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Fatheadtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
东方乌檀DONG FANG WU TANOriental Fatheadtree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036408
Tcmid
15302
Pub Chem
10052120
Tcmbank
TCMBANKIN048876
Etcm Ingredient
Naucleoside A
Itcmdb Generated
ITX-INGREDIENT-F39528761EE9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,14,17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,14+,17-,20-,21+,22-,25+,26+/m1/s1
Mol Wt
512.5150000000001
Mol Log P
0.2679000000000007
In Ch Ikey
QJMQBJILYFAVTF-RMEWKRROSA-N
Tcm Name
东方乌檀
Tcm Name2
DONG FANG WU TAN
Mol2 Path
/TCM_database/2007_3d_all/15310.mol2
Reference
3074
Num Hdonors
6
Tcm Name En
Oriental Fatheadtree*
Drug Likeness
0.315
Num Hacceptors
9
Isomeric Smiles
C=C[C@@H]1[C@@H]2C=C3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4
Canonical Smiles
C=CC1C2C=C3C4=C(CCN3C(=O)C2=C(OC1OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=CC=C6N4
Molecular Weight
512.180
Molecular Weight
512.5 g/mol
Molecular Formula
C26H28N2O9
Molecular Formula
C26H28N2O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.138
Quantitative Estimate Of Drug Likeness（Qed）
0.209