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
- 11575
- Core Entity Id
- 16033
- Source Entity Count
- 1
- Preferred Name
- As-1 a
- Name En
- Pubchem Id
- 5320480
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C44H72O17
- Molecular Weight
- 873.0430
- Inchikey
- ISVVLDBHDVLEOH-ORMIVFPWSA-N
- Inchi
- InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-26(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(35(51)32(48)28(16-46)58-41)60-39-36(52)33(49)29(18-54-39)59-40-37(53)34(50)31(47)27(15-45)57-40/h19-41,45-53H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30?,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41-,42?,43?,44?/m1/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.0945
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
As-1 a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
As-1 a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
as-1 a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017019
Npass
NPC194741
Tcmid
1830
Pub Chem
5320480
Tcmbank
TCMBANKIN030623
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-26(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(35(51)32(48)28(16-46)58-41)60-39-36(52)33(49)29(18-54-39)59-40-37(53)34(50)31(47)27(15-45)57-40/h19-41,45-53H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30?,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41-,42?,43?,44?/m1/s1
Mol Wt
873.0430000000005
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
Mol Log P
-0.09449999999999315
In Ch Ikey
ISVVLDBHDVLEOH-ORMIVFPWSA-N
Num Hdonors
9
Drug Likeness
0.145
Num Hacceptors
17
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C44H72O17
Molecular Formula
C44H72O17
Num Rotatable Bonds
8