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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15961
- Core Entity Id
- 20909
- Source Entity Count
- 1
- Preferred Name
- Cymarol
- Name En
- Pubchem Id
- 12312886
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O
- Molecular Formula
- C30H46O9
- Molecular Weight
- 550.6890
- Inchikey
- WPKQVDYSPWCVGM-ZNDDOCHDSA-N
- Inchi
- InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2267
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cymarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cymarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cymarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cymarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((3S,5S,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-10-(hydroxymethyl)-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((3S,5S,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-10-(hydroxymethyl)-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
465-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
465-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229092
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229092
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385794-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385794-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385794-01_C30H46O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385794-01_C30H46O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one4-((3S,5S,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-10-(hydroxymethyl)-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one465-84-9CHEBI:229092NCGC00385794-01NCGC00385794-01_C30H46O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022401
Tcmid
4547
Pub Chem
12312886129628835
Tcmbank
TCMBANKIN001683
Etcm Ingredient
Cymarol
Itcmdb Generated
ITX-INGREDIENT-CEB10B8C8C05
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
Mol Wt
550.6890000000004
Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O
Mol Log P
2.226700000000001
In Ch Ikey
WPKQVDYSPWCVGM-ZNDDOCHDSA-N
Num Hdonors
4
Drug Likeness
0.3
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O
Herb Alias Names
465-84-9CHEBI:229092NCGC00385794-013-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one4-((3S,5S,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-10-(hydroxymethyl)-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-oneNCGC00385794-01_C30H46O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
Molecular Weight
550.310
Molecular Weight
550.7 g/mol
Molecular Formula
C30H46O9
Molecular Formula
C30H46O9
Molecular Formula
C30H46O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.349