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
- 14199
- Core Entity Id
- 18951
- Source Entity Count
- 1
- Preferred Name
- Cheiranthoside x
- Name En
- Pubchem Id
- 11146877
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O
- Molecular Formula
- C35H52O14
- Molecular Weight
- 696.7870
- Inchikey
- CURMLGWGJTZFEZ-QYDPHHIQSA-N
- Inchi
- InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42)/t16-,17+,19-,20+,21-,22+,23-,25-,26-,27+,28+,29+,30-,32+,33-,34+,35-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5167
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cheiranthoside X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cheiranthoside x
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cheiranthoside x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cheiranthoside x
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
366462-85-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
366462-85-3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid366462-85-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020265
Npass
NPC289056
Tcmid
3497
Pub Chem
11146877
Tcmbank
TCMBANKIN038900
Etcm Ingredient
Cheiranthoside X
Itcmdb Generated
ITX-INGREDIENT-15D13776BA4D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42)/t16-,17+,19-,20+,21-,22+,23-,25-,26-,27+,28+,29+,30-,32+,33-,34+,35-/m0/s1
Mol Wt
696.7870000000006
Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O
Mol Log P
0.5167000000000022
In Ch Ikey
CURMLGWGJTZFEZ-QYDPHHIQSA-N
Mol2 Path
/TCM_database/2007_3d_all/03497.mol2
Reference
4209
Num Hdonors
7
Drug Likeness
0.149
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O
Herb Alias Names
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5S,6R)-4-hydroxy-6-methyl-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-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-carboxylic acid366462-85-3
Molecular Weight
696.340
Molecular Weight
696.8 g/mol
Molecular Formula
C35H52O14
Molecular Formula
C35H52O14
Molecular Formula
C35H52O14
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.971
Quantitative Estimate Of Drug Likeness（Qed）
0.197