Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16684
- Core Entity Id
- 21715
- Source Entity Count
- 1
- Preferred Name
- Dendromoniliside b
- Name En
- Pubchem Id
- 11005030
- Smiles Canonical
- CC12C(CCC1C(=O)O)C3C(C(C2OC4C(C(C(C(O4)CO)O)O)O)OC3=O)C(C)(C)O
- Molecular Formula
- C21H32O11
- Molecular Weight
- 460.4760
- Inchikey
- VGJYMRIOASNQIL-DFKMWCPOSA-N
- Inchi
- InChI=1S/C21H32O11/c1-20(2,29)11-10-7-4-5-8(17(26)27)21(7,3)16(15(11)31-18(10)28)32-19-14(25)13(24)12(23)9(6-22)30-19/h7-16,19,22-25,29H,4-6H2,1-3H3,(H,26,27)/t7-,8-,9-,10+,11-,12-,13+,14-,15+,16+,19+,21+/m1/s1
- Isomeric Smiles
- C[C@]12[C@H](CC[C@@H]1C(=O)O)[C@H]3[C@H]([C@@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3=O)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7691
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dendromoniliside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dendromoniliside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dendromoniliside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dendromoniliside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dendromoniliside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dendromoniliside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023293
Npass
NPC197754
Tcmid
5116
Sym Map
SMIT23475
Pub Chem
11005030
Tcmbank
TCMBANKIN043483
Etcm Ingredient
Dendromoniliside B
Itcmdb Generated
ITX-INGREDIENT-922FDE023C3EITX-INGREDIENT-B702667070BE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H32O11/c1-20(2,29)11-10-7-4-5-8(17(26)27)21(7,3)16(15(11)31-18(10)28)32-19-14(25)13(24)12(23)9(6-22)30-19/h7-16,19,22-25,29H,4-6H2,1-3H3,(H,26,27)/t7-,8-,9-,10+,11-,12-,13+,14-,15+,16+,19+,21+/m1/s1
Mol Wt
460.4760000000003
Smiles
CC12C(CCC1C(=O)O)C3C(C(C2OC4C(C(C(C(O4)CO)O)O)O)OC3=O)C(C)(C)O
Mol Log P
-1.769099999999998
Version
v2
In Ch Ikey
VGJYMRIOASNQIL-DFKMWCPOSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05117.mol2
Reference
4717
Num Hdonors
6
Drug Likeness
0.255
Num Hacceptors
10
Isomeric Smiles
C[C@]12[C@H](CC[C@@H]1C(=O)O)[C@H]3[C@H]([C@@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3=O)C(C)(C)O
Canonical Smiles
CC12C(CCC1C(=O)O)C3C(C(C2OC4C(C(C(C(O4)CO)O)O)O)OC3=O)C(C)(C)O
Molecular Weight
446.180
Molecular Weight
460.5 g/mol
Molecular Formula
C20H30O11
Molecular Formula
C21H32O11
Molecular Formula
C21H32O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.253