Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9800
- Core Entity Id
- 14062
- Source Entity Count
- 1
- Preferred Name
- Agavegenin d
- Name En
- Pubchem Id
- 12095933
- Smiles Canonical
- CC(CCC(C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O)CO
- Molecular Formula
- C27H48O4
- Molecular Weight
- 436.6770
- Inchikey
- CKPNTBXMSQRBPI-OFMODGJOSA-N
- Inchi
- InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
- Isomeric Smiles
- C[C@@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 4.3826
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agavegenin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agavegenin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agavegenin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agavegenin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014845
Npass
NPC10535
Tcmid
725
Pub Chem
12095933
Tcmbank
TCMBANKIN040247
Etcm Ingredient
Agavegenin D
Itcmdb Generated
ITX-INGREDIENT-16B325DFF01D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
Mol Wt
436.6770000000002
Smiles
CC(CCC(C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O)CO
Mol Log P
4.382600000000007
In Ch Ikey
CKPNTBXMSQRBPI-OFMODGJOSA-N
Mol2 Path
/TCM_database/2007_3d_all/00725.mol2
Reference
4293
Num Hdonors
4
Drug Likeness
0.498
Num Hacceptors
4
Isomeric Smiles
C[C@@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O)CO
Canonical Smiles
CC(CCC(C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O)CO
Molecular Weight
436.360
Molecular Weight
436.7 g/mol
Molecular Formula
C27H48O4
Molecular Formula
C27H48O4
Molecular Formula
C27H48O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.565
Quantitative Estimate Of Drug Likeness（Qed）
0.498