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
- 5276
- Core Entity Id
- 9052
- Source Entity Count
- 1
- Preferred Name
- (3r)-deoxypumiloside
- Name En
- Pubchem Id
- 11420564
- Smiles Canonical
- C=CC1C2CC3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C26H28N2O8
- Molecular Weight
- 496.5160
- Inchikey
- BNDDTTIRGZIQSE-URGBAVMWSA-N
- Inchi
- InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1
- Isomeric Smiles
- C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4969
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-Deoxypumiloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-Deoxypumiloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r)-deoxypumiloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r)-deoxypumiloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
硫球蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU QIU SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liukiu Ophiorrhiza*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
硫球蛇根草LIU QIU SHE GEN CAOLiukiu Ophiorrhiza*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009581
Npass
NPC116033
Tcmid
5204
Pub Chem
11420564
Tcmbank
TCMBANKIN046509
Etcm Ingredient
(3R)-Deoxypumiloside
Itcmdb Generated
ITX-INGREDIENT-A228B8DB02E3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1
Mol Wt
496.5160000000002
Mol Log P
0.4968999999999993
In Ch Ikey
BNDDTTIRGZIQSE-URGBAVMWSA-N
Tcm Name
硫球蛇根草
Tcm Name2
LIU QIU SHE GEN CAO
Mol2 Path
/TCM_database/2007_3d_all/05205.mol2
Reference
4527
Num Hdonors
4
Tcm Name En
Liukiu Ophiorrhiza*
Drug Likeness
0.445
Num Hacceptors
9
Isomeric Smiles
C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
C=CC1C2CC3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
496.180
Molecular Weight
496.5 g/mol
Molecular Formula
C26H28N2O8
Molecular Formula
C26H28N2O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.445