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
- 37014
- Core Entity Id
- 44342
- Source Entity Count
- 1
- Preferred Name
- Yopaaoside a
- Name En
- Pubchem Id
- 101182498
- Smiles Canonical
- COC1=C(C=CC(=C1)C(=O)C2=CC3(C4C(C5C3O5)C(=COC4OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)OC2=O)O
- Molecular Formula
- C27H28O15
- Molecular Weight
- 592.5060
- Inchikey
- KAKHKTCZSFQJKF-BXFJKSMTSA-N
- Inchi
- InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3/t14-,15-,16-,18-,19+,20-,21+,22+,25+,26+,27+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C(=O)C2=C[C@@]3([C@@H]4[C@H]([C@H]5[C@@H]3O5)C(=CO[C@H]4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)OC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9514
- Num H Donors
- 5
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yopaaoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yopaaoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yopaaoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048652
Tcmid
22910
Pub Chem
101182498
Tcmbank
TCMBANKIN041141
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3/t14-,15-,16-,18-,19+,20-,21+,22+,25+,26+,27+/m1/s1
Mol Wt
592.5060000000002
Smiles
COC1=C(C=CC(=C1)C(=O)C2=CC3(C4C(C5C3O5)C(=COC4OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)OC2=O)O
Mol Log P
-1.951399999999998
In Ch Ikey
KAKHKTCZSFQJKF-BXFJKSMTSA-N
Mol2 Path
/TCM_database/2007_3d_all/22926.mol2
Reference
2002
Num Hdonors
5
Drug Likeness
0.1
Num Hacceptors
15
Isomeric Smiles
COC1=C(C=CC(=C1)C(=O)C2=C[C@@]3([C@@H]4[C@H]([C@H]5[C@@H]3O5)C(=CO[C@H]4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)OC2=O)O
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)C2=CC3(C4C(C5C3O5)C(=COC4OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)OC2=O)O
Molecular Weight
592.5 g/mol
Molecular Formula
C27H28O15
Molecular Formula
C27H28O15
Num Rotatable Bonds
7