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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14165
- Core Entity Id
- 18912
- Source Entity Count
- 1
- Preferred Name
- Chantriolide a
- Name En
- Pubchem Id
- 11061677
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2C(=O)CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)COC8C(C(C(C(O8)CO)O)O)O
- Molecular Formula
- C38H52O16
- Molecular Weight
- 764.8180
- Inchikey
- USPJZXFXCUYTIH-OILQBTDASA-N
- Inchi
- InChI=1S/C38H52O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-19,21-33,35,39,43-45,47H,7-12H2,1-6H3/t14-,18+,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,35-,36-,37+,38+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C(=O)C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5285
- Num H Donors
- 5
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chantriolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chantriolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chantriolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chantriolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-Acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-Acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-Acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020225
Npass
NPC230318
Tcmid
3478
Pub Chem
11061677
Tcmbank
TCMBANKIN041144
Etcm Ingredient
Chantriolide A
Itcmdb Generated
ITX-INGREDIENT-272C586678B9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H52O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-19,21-33,35,39,43-45,47H,7-12H2,1-6H3/t14-,18+,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,35-,36-,37+,38+/m1/s1
Mol Wt
764.8180000000003
Smiles
CC1=C(C(=O)OC(C1)C(C)C2C(=O)CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)COC8C(C(C(C(O8)CO)O)O)O
Mol Log P
-0.5284999999999949
In Ch Ikey
USPJZXFXCUYTIH-OILQBTDASA-N
Mol2 Path
/TCM_database/2007_3d_all/03478.mol2
Reference
4700
Num Hdonors
5
Drug Likeness
0.119
Num Hacceptors
16
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C(=O)C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2C(=O)CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)COC8C(C(C(C(O8)CO)O)O)O
Herb Alias Names
[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-Acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
Molecular Weight
764.330
Molecular Weight
764.8 g/mol
Molecular Formula
C38H52O16
Molecular Formula
C38H52O16
Molecular Formula
C38H52O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.089