Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13515
- Core Entity Id
- 18191
- Source Entity Count
- 1
- Preferred Name
- Camaldulenside
- Name En
- Pubchem Id
- 10625791
- Smiles Canonical
- CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O
- Molecular Formula
- C26H32O11
- Molecular Weight
- 520.5310
- Inchikey
- OUBDJJFZUQGQLU-ZHFYLPRNSA-N
- Inchi
- InChI=1S/C26H32O11/c1-12-8-16(27)20-17(28)9-15(10-18(20)35-12)36-25-23(31)22(30)21(29)19(37-25)11-34-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,19,21-23,25,28-31,33H,5-7,11H2,1-3H3/t14-,19+,21+,22-,23+,25+/m0/s1
- Isomeric Smiles
- CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC[C@@H](CC4)C(C)(C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0340
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Camaldulenside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camaldulenside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camaldulenside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
camaldulenside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl)methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
294856-66-9
Role
alias
Source
HERB_v2
Preferred
No
Name
294856-66-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762842
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762842
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL247486
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL247486
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385100-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385100-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
cypellocarpa C
Role
alias
Source
HERB_v2
Preferred
No
Name
cypellocarpa C
Role
alias
Source
itcmdb_public
Preferred
No
Name
cypellocarpin C
Role
alias
Source
HERB_v2
Preferred
No
Name
cypellocarpin C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl)methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate294856-66-9AKOS040762842CHEMBL247486NCGC00385100-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylatecypellocarpa Ccypellocarpin C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019451
Npass
NPC294722
Tcmid
3023
Pub Chem
10625791
Tcmbank
TCMBANKIN018198
Etcm Ingredient
Camaldulenside
Itcmdb Generated
ITX-INGREDIENT-57D7B94A6D59
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O11/c1-12-8-16(27)20-17(28)9-15(10-18(20)35-12)36-25-23(31)22(30)21(29)19(37-25)11-34-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,19,21-23,25,28-31,33H,5-7,11H2,1-3H3/t14-,19+,21+,22-,23+,25+/m0/s1
Mol Wt
520.5310000000004
Smiles
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O
Mol Log P
1.034019999999999
In Ch Ikey
OUBDJJFZUQGQLU-ZHFYLPRNSA-N
Num Hdonors
5
Drug Likeness
0.344
Num Hacceptors
11
Isomeric Smiles
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC[C@@H](CC4)C(C)(C)O)O)O)O)O
Canonical Smiles
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O
Herb Alias Names
cypellocarpin Ccypellocarpa C294856-66-9[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl)methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylateCHEMBL247486AKOS040762842NCGC00385100-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
Molecular Weight
520.190
Molecular Weight
520.5 g/mol
Molecular Formula
C26H32O11
Molecular Formula
C26H32O11
Molecular Formula
C26H32O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.910
Quantitative Estimate Of Drug Likeness（Qed）
0.344