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
- 9798
- Core Entity Id
- 14058
- Source Entity Count
- 1
- Preferred Name
- Agave cantala saponin 1
- Name En
- Pubchem Id
- 10605143
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C39H64O14
- Molecular Weight
- 756.9270
- Inchikey
- ZGVRGXGXZKITGK-MSJQASMFSA-N
- Inchi
- InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[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(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.4130
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agave cantala Saponin 1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agave cantala saponin 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agave cantala saponin 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agave cantala saponin 1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014843
Npass
NPC220847
Tcmid
723
Pub Chem
10605143
Tcmbank
TCMBANKIN042950
Etcm Ingredient
Agave cantala Saponin 1
Itcmdb Generated
ITX-INGREDIENT-83589F1B2739
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
Mol Wt
756.9270000000004
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1
Mol Log P
0.4130000000000047
In Ch Ikey
ZGVRGXGXZKITGK-MSJQASMFSA-N
Mol2 Path
/TCM_database/2007_3d_all/00723.mol2
Reference
2503
Num Hdonors
8
Drug Likeness
0.173
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1CC[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(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1
Molecular Weight
754.450
Molecular Formula
C40H66O13
Molecular Formula
C39H64O14
Molecular Formula
C39H64O14
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.630
Quantitative Estimate Of Drug Likeness（Qed）
0.194