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
- 11645
- Core Entity Id
- 16113
- Source Entity Count
- 1
- Preferred Name
- Asparanin b6
- Name En
- Pubchem Id
- 5320687
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
- Molecular Formula
- C39H64O12
- Molecular Weight
- 724.9290
- Inchikey
- GJVMWJXVJKLODQ-ANCUXUCHSA-N
- Inchi
- InChI=1S/C39H64O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h18-36,40-45H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27+,28?,29+,30+,31+,32-,33+,34+,35-,36+,37?,38?,39?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4698
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin B6
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin b6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asparanin b6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asparanin b6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229061
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229061
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolCHEBI:229061
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017110
Npass
NPC244357
Tcmid
1874
Pub Chem
5320687
Tcmbank
TCMBANKIN026552
Etcm Ingredient
Asparanin B6
Itcmdb Generated
ITX-INGREDIENT-9D3E6DAFDC36
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H64O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h18-36,40-45H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27+,28?,29+,30+,31+,32-,33+,34+,35-,36+,37?,38?,39?/m0/s1
Mol Wt
724.9290000000007
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
Mol Log P
2.469800000000003
In Ch Ikey
GJVMWJXVJKLODQ-ANCUXUCHSA-N
Num Hdonors
6
Drug Likeness
0.229
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)CO)O)O)O)O)O
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
Herb Alias Names
CHEBI:229061(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight
724.440
Molecular Formula
C39H64O12
Molecular Formula
C39H64O12
Molecular Formula
C39H64O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.229