Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13006
- Core Entity Id
- 17626
- Source Entity Count
- 1
- Preferred Name
- Breyniaionoside d
- Name En
- Pubchem Id
- 11153456
- Smiles Canonical
- CC(C=CC1C2(CC(CC1(OC2)C)O)C)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C19H32O8
- Molecular Weight
- 388.4570
- Inchikey
- WOGLMZTXOUNIQM-UVXOUGJLSA-N
- Inchi
- InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h4-5,10-17,20-24H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-,15+,16-,17-,18+,19+/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/[C@@H]1[C@]2(C[C@@H](C[C@@]1(OC2)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6863
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Breyniaionoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Breyniaionoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Breyniaionoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
breyniaionoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018843
Tcmid
2610
Pub Chem
11153456
Tcmbank
TCMBANKIN040622
Etcm Ingredient
Breyniaionoside D
Itcmdb Generated
ITX-INGREDIENT-C22F089BB4B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h4-5,10-17,20-24H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-,15+,16-,17-,18+,19+/m1/s1
Mol Wt
388.4570000000001
Smiles
CC(C=CC1C2(CC(CC1(OC2)C)O)C)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.686299999999999
In Ch Ikey
WOGLMZTXOUNIQM-UVXOUGJLSA-N
Mol2 Path
/TCM_database/2007_3d_all/02610.mol2
Reference
2583
Num Hdonors
5
Drug Likeness
0.392
Num Hacceptors
8
Isomeric Smiles
C[C@H](/C=C/[C@@H]1[C@]2(C[C@@H](C[C@@]1(OC2)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC(C=CC1C2(CC(CC1(OC2)C)O)C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
388.210
Molecular Formula
C19H32O8
Molecular Formula
C19H32O8
Molecular Formula
C19H32O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.392