Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19406
- Core Entity Id
- 24750
- Source Entity Count
- 1
- Preferred Name
- Frangulin b
- Name En
- Pubchem Id
- 442744
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O
- Molecular Formula
- C20H18O9
- Molecular Weight
- 402.3550
- Inchikey
- AEQMIFRODRFTJF-SLFFLAALSA-N
- Inchi
- InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0010
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Frangulin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Frangulin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Frangulin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
frangulin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14101-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
14101-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-(D-Apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-(D-Apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8CIK094KBU
Role
alias
Source
itcmdb_public
Preferred
No
Name
8CIK094KBU
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5168
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5168
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496999
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496999
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 237-953-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 237-953-9
Role
alias
Source
HERB_v2
Preferred
No
Name
FRANGULIN B [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
FRANGULIN B [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8CIK094KBU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8CIK094KBU
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14101-04-33-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione6-O-(D-Apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone8CIK094KBUCHEBI:5168CHEMBL496999EINECS 237-953-9FRANGULIN B [MI]UNII-8CIK094KBU
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026731
Npass
NPC98776
Tcmid
7939
Tcm Id
11963119641732017321
Pub Chem
442744
Tcmbank
TCMBANKIN004964
Etcm Ingredient
Frangulin B
Itcmdb Generated
ITX-INGREDIENT-4C2B58DAB7F2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
Mol Wt
402.3550000000001
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O
Mol Log P
0.001019999999999688
In Ch Ikey
AEQMIFRODRFTJF-SLFFLAALSA-N
Num Hdonors
5
Drug Likeness
0.407
Num Hacceptors
9
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O
Herb Alias Names
14101-04-3UNII-8CIK094KBU8CIK094KBUCHEMBL496999EINECS 237-953-9FRANGULIN B [MI]3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dioneCHEBI:51686-O-(D-Apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone
Molecular Weight
402.100
Molecular Weight
402.4 g/mol
Molecular Formula
C20H18O9
Molecular Formula
C20H18O9
Molecular Formula
C20H18O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.133
Quantitative Estimate Of Drug Likeness（Qed）
0.407