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
- 11694
- Core Entity Id
- 16168
- Source Entity Count
- 1
- Preferred Name
- Assamsaponin a
- Name En
- Pubchem Id
- 131751750
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C
- Molecular Formula
- C57H88O25
- Molecular Weight
- 1173.3060
- Inchikey
- MHYNEDICVBVDKF-OPVMPGTRSA-N
- Inchi
- InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C
- Cas Id
- Ob Score
- Mol Logp
- -1.5537
- Num H Donors
- 13
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Assamsaponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Assamsaponin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Assamsaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Assamsaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
普洱茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU ER CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Assam Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
普洱茶PU ER CHAAssam Tea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017170
Tcmid
1915
Pub Chem
131751750
Tcmbank
TCMBANKIN037519
Etcm Ingredient
Assamsaponin A
Itcmdb Generated
ITX-INGREDIENT-8B9396F16A92
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-
Mol Wt
1173.306
Mol Log P
-1.553699999999983
In Ch Ikey
MHYNEDICVBVDKF-OPVMPGTRSA-N
Tcm Name
普洱茶
Tcm Name2
PU ER CHA
Mol2 Path
/TCM_database/2007_3d_all/01915.mol2
Reference
4537
Num Hdonors
13
Tcm Name En
Assam Tea
Drug Likeness
0.031
Num Hacceptors
24
Isomeric Smiles
C/C=C(/C)\C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C
Canonical Smiles
CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C
Molecular Weight
1172.560
Molecular Weight
1173.3 g/mol
Molecular Formula
C57H88O25
Molecular Formula
C57H88O25
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.977
Quantitative Estimate Of Drug Likeness（Qed）
0.031