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
- 9790
- Core Entity Id
- 14049
- Source Entity Count
- 1
- Preferred Name
- Agave americana compound 3
- Name En
- Pubchem Id
- 101044247
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
- Molecular Formula
- C39H62O15
- Molecular Weight
- 770.9100
- Inchikey
- HRNKURGIDWWIHJ-ILMMJJFHSA-N
- Inchi
- InChI=1S/C39H62O15/c1-16-5-8-39(49-15-16)17(2)28-24(54-39)11-21-19-10-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-9-18(50-35-33(47)31(45)29(43)25(13-40)52-35)6-7-37(22,3)20(19)12-27(42)38(21,28)4/h16-26,28-36,40-41,43-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,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(C(=O)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.4080
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agave americana Compound 3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agave americana compound 3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agave americana compound 3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agave americana compound 3
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014834
Npass
NPC77915
Tcmid
714
Pub Chem
101044247
Tcmbank
TCMBANKIN039618
Etcm Ingredient
Agave americana Compound 3
Itcmdb Generated
ITX-INGREDIENT-1FF32BAD9AC7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H62O15/c1-16-5-8-39(49-15-16)17(2)28-24(54-39)11-21-19-10-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-9-18(50-35-33(47)31(45)29(43)25(13-40)52-35)6-7-37(22,3)20(19)12-27(42)38(21,28)4/h16-26,28-36,40-41,43-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-/m1/s1
Mol Wt
770.9100000000004
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
Mol Log P
-0.4079999999999939
In Ch Ikey
HRNKURGIDWWIHJ-ILMMJJFHSA-N
Mol2 Path
/TCM_database/2007_3d_all/00714.mol2
Reference
2503
Num Hdonors
8
Drug Likeness
0.161
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
Molecular Weight
770.410
Molecular Formula
C39H62O15
Molecular Formula
C39H62O15
Molecular Formula
C39H62O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.165
Quantitative Estimate Of Drug Likeness（Qed）
0.161