Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30148
- Core Entity Id
- 36695
- Source Entity Count
- 1
- Preferred Name
- Plantagin
- Name En
- Pubchem Id
- 71453290
- Smiles Canonical
- C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C31H42O15
- Molecular Weight
- 654.6620
- Inchikey
- AHSFPZHWAFXABZ-GNZBLXBPSA-N
- Inchi
- InChI=1S/C31H42O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6301
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plantagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Plantagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plantagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plantagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-bis(3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-bis(3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50394346
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50394346
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2159605
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2159605
Role
alias
Source
HERB_v2
Preferred
No
Name
plantagin
Role
alias
Source
TCMBank
Preferred
No
Name
plantagineoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
plantagineoside A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-bis(3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)heptan-3-oneBDBM50394346CHEMBL2159605plantagineoside A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040164
Npass
NPC116229
Tcmid
34724
Tcm Id
1586
Pub Chem
71453290
Tcmbank
TCMBANKIN036598
Etcm Ingredient
Plantagin
Itcmdb Generated
ITX-INGREDIENT-8166919D0CAC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H42O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1
Mol Wt
654.6620000000004
Smiles
C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-1.630099999999999
In Ch Ikey
AHSFPZHWAFXABZ-GNZBLXBPSA-N
Num Hdonors
10
Drug Likeness
0.103
Num Hacceptors
15
Isomeric Smiles
C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
plantagineoside ACHEMBL21596051,7-bis(3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)heptan-3-one1,7-bis[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptan-3-oneBDBM50394346
Molecular Weight
448.100
Molecular Weight
0
Molecular Formula
C21H20O11
Molecular Formula
C31H42O15
Molecular Formula
C31H42O15
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.261