Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10972
- Core Entity Id
- 15360
- Source Entity Count
- 1
- Preferred Name
- Antiarojavoside
- Name En
- Pubchem Id
- 21673489
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O
- Molecular Formula
- C30H44O11
- Molecular Weight
- 580.6710
- Inchikey
- WUAYGHQTMPWDRU-DOVWOGIBSA-N
- Inchi
- InChI=1S/C30H44O11/c1-15-23(34)24(35)25(38-3)26(40-15)41-17-4-7-28(14-31)20-11-21(32)27(2)18(16-10-22(33)39-13-16)6-9-30(27,37)19(20)5-8-29(28,36)12-17/h10,14-15,17-21,23-26,32,34-37H,4-9,11-13H2,1-3H3/t15-,17+,18-,19-,20+,21-,23+,24+,25-,26+,27+,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3749
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antiarojavoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antiarojavoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Antiarojavoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
antiarojavoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Toxicarioside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toxicarioside A
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeToxicarioside A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016304
Tcmid
1378
Pub Chem
21673489
Tcmbank
TCMBANKIN040440
Etcm Ingredient
Antiarojavoside
Itcmdb Generated
ITX-INGREDIENT-45B0E5BD3953
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O11/c1-15-23(34)24(35)25(38-3)26(40-15)41-17-4-7-28(14-31)20-11-21(32)27(2)18(16-10-22(33)39-13-16)6-9-30(27,37)19(20)5-8-29(28,36)12-17/h10,14-15,17-21,23-26,32,34-37H,4-9,11-13H2,1-3H3/t15-,17+,18-,19-,20+,21-,23+,24+,25-,26+,27+,28+,29+,30+/m1/s1
Mol Wt
580.6710000000005
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O
Mol Log P
0.3749000000000021
In Ch Ikey
WUAYGHQTMPWDRU-DOVWOGIBSA-N
Mol2 Path
/TCM_database/2007_3d_all/01378.mol2
Reference
660
Num Hdonors
5
Drug Likeness
0.173
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O
Herb Alias Names
Toxicarioside A(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-((2R,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
Molecular Weight
578.310
Molecular Formula
C31H46O10
Molecular Formula
C30H44O11
Molecular Formula
C30H44O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.284