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
- 37524
- Core Entity Id
- 56404
- Source Entity Count
- 1
- Preferred Name
- 10-o-methyl protosappanin b
- Name En
- Pubchem Id
- 124355840
- Smiles Canonical
- COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3250
- Inchikey
- MPBIWBGTEYMVRN-KRWDZBQOSA-N
- Inchi
- InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3/t17-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C[C@@](COC3=C2C=CC(=C3)O)(CO)O)O
- Cas Id
- 111830-77-4
- Ob Score
- Mol Logp
- 1.4317
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-O-Methyl Protosappanin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10-O-Methyl protosappanin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-o-methyl protosappanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-o-methyl protosappanin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-o-methyl protosappanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-o-methylprotosappanin b
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032961882
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961882
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92847
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92847
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-o-methylprotosappanin bAKOS032961882F92847
Cross References
Trusted external identifiers retained for this final record.
Cas
111830-77-4
Herb
HBIN000186
Tcmid
14692
Sym Map
SMIT20305
Tcm Id
9420
Pub Chem
124355840
Tcmbank
TCMBANKIN003145
Etcm Ingredient
10-O-Methyl protosappanin B
Itcmdb Generated
ITX-INGREDIENT-0812A06F0008ITX-INGREDIENT-5189A53CC86F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3/t17-/m0/s1
Mol Wt
318.325
Cas Id
111830-77-4
Smiles
COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O
Mol Log P
1.4317
Version
v2
In Ch Ikey
MPBIWBGTEYMVRN-KRWDZBQOSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.668
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C(=C1)C[C@@](COC3=C2C=CC(=C3)O)(CO)O)O
Canonical Smiles
COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O
Herb Alias Names
AKOS032961882F92847
Molecular Weight
318.110
Molecular Weight
318.32 g/mol
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.393
Quantitative Estimate Of Drug Likeness（Qed）
0.668