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
- 11701
- Core Entity Id
- 16176
- Source Entity Count
- 1
- Preferred Name
- Assamsaponin i
- Name En
- Pubchem Id
- 131752000
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
- Molecular Formula
- C60H92O28
- Molecular Weight
- 1261.3680
- Inchikey
- WTISBQNOTSKOOZ-YSURURNPSA-N
- Inchi
- InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10+
- Isomeric Smiles
- C/C=C(\C)/C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -2.6512
- Num H Donors
- 14
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Assamsaponin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Assamsaponin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Assamsaponin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Assamsaponin i
Role
preferred
Source
HERB_v2
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
HBIN017175
Tcmid
1920
Pub Chem
131752000
Tcmbank
TCMBANKIN049972
Etcm Ingredient
Assamsaponin I
Itcmdb Generated
ITX-INGREDIENT-FAF25AFA92FB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10+
Mol Wt
1261.368000000001
Mol Log P
-2.651199999999989
In Ch Ikey
WTISBQNOTSKOOZ-YSURURNPSA-N
Tcm Name
普洱茶
Tcm Name2
PU ER CHA
Mol2 Path
/TCM_database/2007_3d_all/01920.mol2
Reference
4537
Num Hdonors
14
Tcm Name En
Assam Tea
Drug Likeness
0.025
Num Hacceptors
27
Isomeric Smiles
C/C=C(\C)/C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
Molecular Weight
1260.580
Molecular Weight
1261.4 g/mol
Molecular Formula
C60H92O28
Molecular Formula
C60H92O28
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.025