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
- 9774
- Core Entity Id
- 14032
- Source Entity Count
- 1
- Preferred Name
- Agamenoside j
- Name En
- Pubchem Id
- 21577104
- Smiles Canonical
- CC1CC(OC1OC2C(C(C(C(O2)CO)O)O)O)C3(C(C4C(O3)CC5C4(CCC6C5CCC7C6(CCC(C7)O)C)C)C)O
- Molecular Formula
- C33H54O10
- Molecular Weight
- 610.7850
- Inchikey
- DHQWUUFYWUJBRL-IUIOLYDFSA-N
- Inchi
- InChI=1S/C33H54O10/c1-15-11-24(41-29(15)42-30-28(38)27(37)26(36)23(14-34)40-30)33(39)16(2)25-22(43-33)13-21-19-6-5-17-12-18(35)7-9-31(17,3)20(19)8-10-32(21,25)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+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@]3([C@H]([C@H]4[C@@H](O3)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@@H](C7)O)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9072
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agamenoside J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agamenoside j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agamenoside j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agamenoside j
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014817
Npass
NPC278527
Tcmid
699
Pub Chem
21577104
Tcmbank
TCMBANKIN049736
Etcm Ingredient
Agamenoside J
Itcmdb Generated
ITX-INGREDIENT-F76DBFE5FBA1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H54O10/c1-15-11-24(41-29(15)42-30-28(38)27(37)26(36)23(14-34)40-30)33(39)16(2)25-22(43-33)13-21-19-6-5-17-12-18(35)7-9-31(17,3)20(19)8-10-32(21,25)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+/m1/s1
Mol Wt
610.7850000000004
Smiles
CC1CC(OC1OC2C(C(C(C(O2)CO)O)O)O)C3(C(C4C(O3)CC5C4(CCC6C5CCC7C6(CCC(C7)O)C)C)C)O
Mol Log P
1.907199999999999
In Ch Ikey
DHQWUUFYWUJBRL-IUIOLYDFSA-N
Mol2 Path
/TCM_database/2007_3d_all/00699.mol2
Reference
4293
Num Hdonors
6
Drug Likeness
0.278
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1C[C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@]3([C@H]([C@H]4[C@@H](O3)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@@H](C7)O)C)C)C)O
Canonical Smiles
CC1CC(OC1OC2C(C(C(C(O2)CO)O)O)O)C3(C(C4C(O3)CC5C4(CCC6C5CCC7C6(CCC(C7)O)C)C)C)O
Molecular Weight
596.360
Molecular Weight
610.8 g/mol
Molecular Formula
C32H52O10
Molecular Formula
C33H54O10
Molecular Formula
C33H54O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.156
Quantitative Estimate Of Drug Likeness（Qed）
0.281