Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9773
- Core Entity Id
- 14031
- Source Entity Count
- 1
- Preferred Name
- Agamenoside i
- Name En
- Pubchem Id
- 11353983
- Smiles Canonical
- CC1COC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)C(C1OC7C(C(C(C(O7)CO)O)O)O)O
- Molecular Formula
- C33H54O10
- Molecular Weight
- 610.7850
- Inchikey
- FSAWPTNNGNWEDC-RXFYMMKZSA-N
- Inchi
- InChI=1S/C33H54O10/c1-15-14-40-33(29(39)28(15)42-30-27(38)26(37)25(36)23(13-34)41-30)16(2)24-22(43-33)12-21-19-6-5-17-11-18(35)7-9-31(17,3)20(19)8-10-32(21,24)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-/m0/s1
- Isomeric Smiles
- C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)[C@H]([C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5596
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agamenoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agamenoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agamenoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
agamenoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014816
Tcmid
698
Pub Chem
11353983
Tcmbank
TCMBANKIN042561
Etcm Ingredient
Agamenoside I
Itcmdb Generated
ITX-INGREDIENT-632EE0D8BBB1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H54O10/c1-15-14-40-33(29(39)28(15)42-30-27(38)26(37)25(36)23(13-34)41-30)16(2)24-22(43-33)12-21-19-6-5-17-11-18(35)7-9-31(17,3)20(19)8-10-32(21,24)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-/m0/s1
Mol Wt
610.7850000000005
Smiles
CC1COC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)C(C1OC7C(C(C(C(O7)CO)O)O)O)O
Mol Log P
1.559600000000003
In Ch Ikey
FSAWPTNNGNWEDC-RXFYMMKZSA-N
Mol2 Path
/TCM_database/2007_3d_all/00698.mol2
Reference
4293
Num Hdonors
6
Drug Likeness
0.277
Num Hacceptors
10
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)[C@H]([C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Canonical Smiles
CC1COC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)C(C1OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
596.360
Molecular Weight
610.8 g/mol
Molecular Formula
C32H52O10
Molecular Formula
C33H54O10
Molecular Formula
C33H54O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.257
Quantitative Estimate Of Drug Likeness（Qed）
0.279