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
- 25700
- Core Entity Id
- 31762
- Source Entity Count
- 1
- Preferred Name
- Masutakeside i
- Name En
- Pubchem Id
- 10651516
- Smiles Canonical
- COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O
- Molecular Formula
- C30H36O14
- Molecular Weight
- 620.6040
- Inchikey
- JKLGFSBPEZTFTQ-BBYTVRTPSA-N
- Inchi
- InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3/t17-,22-,23+,24-,25+,26-,27-,29+,30-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0495
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Masutakeside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Masutakeside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Masutakeside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本安息香茎皮*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN AN XI XIANG JING PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Snowbell Stem-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本安息香茎皮*RI BEN AN XI XIANG JING PIJapanese Snowbell Stem-bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034540
Npass
NPC202062
Tcmid
13585
Pub Chem
10651516
Tcmbank
TCMBANKIN040988
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3/t17-,22-,23+,24-,25+,26-,27-,29+,30-/m1/s1
Mol Wt
620.6040000000007
Mol Log P
0.04949999999999888
In Ch Ikey
JKLGFSBPEZTFTQ-BBYTVRTPSA-N
Tcm Name
日本安息香茎皮*
Tcm Name2
RI BEN AN XI XIANG JING PI
Mol2 Path
/TCM_database/2007_3d_all/13592.mol2
Reference
3515, 4096
Num Hdonors
6
Tcm Name En
Japanese Snowbell Stem-bark
Drug Likeness
0.166
Num Hacceptors
14
Isomeric Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O
Canonical Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O
Molecular Formula
C30H36O14
Num Rotatable Bonds
10