Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24268
- Core Entity Id
- 30160
- Source Entity Count
- 1
- Preferred Name
- Lavandulifolioside
- Name En
- Pubchem Id
- 14034195
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
- Molecular Formula
- C34H44O19
- Molecular Weight
- 756.7070
- Inchikey
- UDHCHDJLZGYDDM-LVDCRSFESA-N
- Inchi
- InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/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](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5526
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lavandulifolioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lavandulifolioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lavandulifolioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lavandulifolioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿拉伯婆婆纳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LA BO PO PO NA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Iran Speedwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:169606
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169606
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿拉伯婆婆纳A LA BO PO PO NAIran SpeedwellCHEBI:169606[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032771
Tcmid
12572
Pub Chem
14034195
Tcmbank
TCMBANKIN045322
Etcm Ingredient
Lavandulifolioside
Itcmdb Generated
ITX-INGREDIENT-2AF57291CEB8ITX-INGREDIENT-7A26A15EE803
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1
Mol Wt
756.7070000000009
Mol Log P
-2.552599999999997
In Ch Ikey
UDHCHDJLZGYDDM-LVDCRSFESA-N
Tcm Name
阿拉伯婆婆纳
Tcm Name2
A LA BO PO PO NA
Mol2 Path
/TCM_database/2007_3d_all/12577.mol2
Reference
4211, 5020
Num Hdonors
11
Tcm Name En
Iran Speedwell
Drug Likeness
0.06
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
Herb Alias Names
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEBI:169606
Molecular Weight
772.240
Molecular Formula
C34H44O20
Molecular Formula
C34H44O19
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.053