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
- 37054
- Core Entity Id
- 44389
- Source Entity Count
- 1
- Preferred Name
- Yunngnoside b
- Name En
- Pubchem Id
- 11189431
- Smiles Canonical
- CC(COC1C(C(C(C(O1)CO)O)O)O)(C2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O
- Molecular Formula
- C20H24O10
- Molecular Weight
- 424.4020
- Inchikey
- SNDKCNISROFTJM-JWITYTELSA-N
- Inchi
- InChI=1S/C20H24O10/c1-20(26,8-27-19-17(25)16(24)15(23)12(7-21)29-19)13-6-10-11(28-13)4-2-9-3-5-14(22)30-18(9)10/h2-5,12-13,15-17,19,21,23-26H,6-8H2,1H3/t12-,13+,15-,16+,17-,19-,20?/m1/s1
- Isomeric Smiles
- CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@@H]2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3360
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yunngnoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yunngnoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yunngnoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yunngnoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048703
Npass
NPC312413
Tcmid
22940
Pub Chem
11189431
Tcmbank
TCMBANKIN050426
Etcm Ingredient
Yunngnoside B
Itcmdb Generated
ITX-INGREDIENT-177A16CA5A08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O10/c1-20(26,8-27-19-17(25)16(24)15(23)12(7-21)29-19)13-6-10-11(28-13)4-2-9-3-5-14(22)30-18(9)10/h2-5,12-13,15-17,19,21,23-26H,6-8H2,1H3/t12-,13+,15-,16+,17-,19-,20?/m1/s1
Mol Wt
424.4020000000002
Smiles
CC(COC1C(C(C(C(O1)CO)O)O)O)(C2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O
Mol Log P
-1.335999999999999
In Ch Ikey
SNDKCNISROFTJM-JWITYTELSA-N
Mol2 Path
/TCM_database/2007_3d_all/22956.mol2
Reference
4472
Num Hdonors
5
Drug Likeness
0.364
Num Hacceptors
10
Isomeric Smiles
CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@@H]2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O
Canonical Smiles
CC(COC1C(C(C(C(O1)CO)O)O)O)(C2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O
Molecular Weight
424.140
Molecular Formula
C20H24O10
Molecular Formula
C20H24O10
Molecular Formula
C20H24O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.364