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
- 37501
- Core Entity Id
- 56365
- Source Entity Count
- 1
- Preferred Name
- 10-isovaleryl kanokoside c
- Name En
- Pubchem Id
- 101380094
- Smiles Canonical
- CC(C)CC(=O)OC1C2C(C3C(C2(O)OC(=O)CC(C)C)O3)C(=CO1)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
- Molecular Formula
- C30H46O18
- Molecular Weight
- 694.6800
- Inchikey
- QHBZZOAZPZCGLZ-WLJYIQGQSA-N
- Inchi
- InChI=1S/C30H46O18/c1-10(2)5-15(32)46-27-18-17(25-26(47-25)30(18,40)48-16(33)6-11(3)4)13(8-41-27)44-29-24(39)22(37)20(35)14(45-29)9-42-28-23(38)21(36)19(34)12(7-31)43-28/h8,10-12,14,17-29,31,34-40H,5-7,9H2,1-4H3/t12-,14-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@@]2(O)OC(=O)CC(C)C)O3)C(=CO1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.2946
- Num H Donors
- 8
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Isovaleryl kanokoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-isovaleryl kanokoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-isovaleryl kanokoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-isovaleryl kanokoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000159
Tcmid
11759
Pub Chem
101380094
Tcmbank
TCMBANKIN041755
Etcm Ingredient
10-Isovaleryl kanokoside C
Itcmdb Generated
ITX-INGREDIENT-89FE3E0A9751
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O18/c1-10(2)5-15(32)46-27-18-17(25-26(47-25)30(18,40)48-16(33)6-11(3)4)13(8-41-27)44-29-24(39)22(37)20(35)14(45-29)9-42-28-23(38)21(36)19(34)12(7-31)43-28/h8,10-12,14,17-29,31,34-40H,5-7,9H2,1-4H3/t12-,14-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28-,29-,30+/m1/s1
Mol Wt
694.6800000000006
Smiles
CC(C)CC(=O)OC1C2C(C3C(C2(O)OC(=O)CC(C)C)O3)C(=CO1)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
Mol Log P
-3.294599999999992
In Ch Ikey
QHBZZOAZPZCGLZ-WLJYIQGQSA-N
Mol2 Path
/TCM_database/2007_3d_all/11762.mol2
Reference
915
Num Hdonors
8
Drug Likeness
0.056
Num Hacceptors
18
Isomeric Smiles
CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@@]2(O)OC(=O)CC(C)C)O3)C(=CO1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
Canonical Smiles
CC(C)CC(=O)OC1C2C(C3C(C2(O)OC(=O)CC(C)C)O3)C(=CO1)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
Molecular Weight
720.320
Molecular Weight
694.7 g/mol
Molecular Formula
C33H52O17
Molecular Formula
C30H46O18
Molecular Formula
C30H46O18
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.051