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
- 9772
- Core Entity Id
- 14030
- Source Entity Count
- 1
- Preferred Name
- Agamenoside h
- Name En
- Pubchem Id
- 11331778
- Smiles Canonical
- CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C1OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C39H64O16
- Molecular Weight
- 788.9250
- Inchikey
- FTCMOISKJQEVMG-LWWWBRHBSA-N
- Inchi
- InChI=1S/C39H64O16/c1-15-14-50-39(34(49)33(15)54-36-32(48)30(46)28(44)25(13-41)53-36)16(2)26-23(55-39)11-20-18-10-22(51-35-31(47)29(45)27(43)24(12-40)52-35)21-9-17(42)5-7-37(21,3)19(18)6-8-38(20,26)4/h15-36,40-49H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37+,38-,39-/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]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]([C@@H]1O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6454
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agamenoside H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agamenoside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agamenoside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agamenoside h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014815
Tcmid
697
Pub Chem
11331778
Tcmbank
TCMBANKIN040079
Etcm Ingredient
Agamenoside H
Itcmdb Generated
ITX-INGREDIENT-E0B25A4644E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H64O16/c1-15-14-50-39(34(49)33(15)54-36-32(48)30(46)28(44)25(13-41)53-36)16(2)26-23(55-39)11-20-18-10-22(51-35-31(47)29(45)27(43)24(12-40)52-35)21-9-17(42)5-7-37(21,3)19(18)6-8-38(20,26)4/h15-36,40-49H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37+,38-,39-/m0/s1
Mol Wt
788.9250000000006
Smiles
CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C1OC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-1.645399999999992
In Ch Ikey
FTCMOISKJQEVMG-LWWWBRHBSA-N
Mol2 Path
/TCM_database/2007_3d_all/00697.mol2
Reference
4293
Num Hdonors
10
Drug Likeness
0.135
Num Hacceptors
16
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]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]([C@@H]1O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C1OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
774.400
Molecular Weight
788.9 g/mol
Molecular Formula
C38H62O16
Molecular Formula
C39H64O16
Molecular Formula
C39H64O16
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.131