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
- 9795
- Core Entity Id
- 14055
- Source Entity Count
- 1
- Preferred Name
- Agave cantala agaveside c
- Name En
- Pubchem Id
- 118968621
- Smiles Canonical
- CCOC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC
- Molecular Formula
- C45H54N8O8
- Molecular Weight
- 834.9750
- Inchikey
- YTWJMIVKVBIOJL-MINFQSNCSA-N
- Inchi
- InChI=1S/C45H54N8O8/c1-8-60-28-18-35(53(21-28)43(55)38(24(4)5)51-45(57)59-7)41-47-32-14-12-25-17-31-29-13-11-26(16-27(29)22-61-36(31)19-30(25)39(32)49-41)33-20-46-40(48-33)34-10-9-15-52(34)42(54)37(23(2)3)50-44(56)58-6/h11-14,16-17,19-20,23-24,28,34-35,37-38H,8-10,15,18,21-22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t28-,34-,35-,37?,38-/m0/s1
- Isomeric Smiles
- CCO[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)C(C(C)C)NC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.7688
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agave cantala Agaveside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agave cantala agaveside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agave cantala agaveside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agave cantala agaveside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL17617951
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17617951
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL17617951
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014839
Tcmid
719
Pub Chem
118968621
Tcmbank
TCMBANKIN047550
Etcm Ingredient
Agave cantala Agaveside C
Itcmdb Generated
ITX-INGREDIENT-14CBF0CAA31E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H54N8O8/c1-8-60-28-18-35(53(21-28)43(55)38(24(4)5)51-45(57)59-7)41-47-32-14-12-25-17-31-29-13-11-26(16-27(29)22-61-36(31)19-30(25)39(32)49-41)33-20-46-40(48-33)34-10-9-15-52(34)42(54)37(23(2)3)50-44(56)58-6/h11-14,16-17,19-20,23-24,28,34-35,37-38H,8-10,15,18,21-22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t28-,34-,35-,37?,38-/m0/s1
Mol Wt
834.9749999999999
Smiles
CCOC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC
Mol Log P
6.768800000000006
In Ch Ikey
YTWJMIVKVBIOJL-MINFQSNCSA-N
Mol2 Path
/TCM_database/2007_3d_all/00719.mol2
Reference
2503
Num Hdonors
4
Drug Likeness
0.11
Num Hacceptors
10
Isomeric Smiles
CCO[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)C(C(C)C)NC(=O)OC
Canonical Smiles
CCOC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC
Herb Alias Names
SCHEMBL17617951
Molecular Weight
1340.660
Molecular Formula
C63H104O30
Molecular Formula
C45H54N8O8
Molecular Formula
C45H54N8O8
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.069