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
- 7953
- Core Entity Id
- 12015
- Source Entity Count
- 1
- Preferred Name
- 6'-p-hydroxybenzoylspinosin
- Name En
- Pubchem Id
- 101616452
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C6=CC=C(C=C6)O)O)O)O
- Molecular Formula
- C35H36O17
- Molecular Weight
- 728.6560
- Inchikey
- UEJBQAKFBPGCJC-YGGCYOLSSA-N
- Inchi
- InChI=1S/C35H36O17/c1-47-20-11-21-24(18(39)10-19(49-21)14-2-6-16(37)7-3-14)28(42)25(20)32-33(30(44)26(40)22(12-36)50-32)52-35-31(45)29(43)27(41)23(51-35)13-48-34(46)15-4-8-17(38)9-5-15/h2-11,22-23,26-27,29-33,35-38,40-45H,12-13H2,1H3/t22-,23-,26-,27-,29+,30+,31-,32+,33-,35+/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2108
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-P-Hydroxybenzoylspinosin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6'-P-Hydroxybenzoylspinosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6'-p-hydroxybenzoylspinosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6'-p-hydroxybenzoylspinosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6'-p-hydroxybenzoylspinosin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012756
Npass
NPC44471
Tcmid
39367
Sym Map
SMIT21806
Pub Chem
101616452
Tcmbank
TCMBANKIN012160
Itcmdb Generated
ITX-INGREDIENT-1A2F48EC1678
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H36O17/c1-47-20-11-21-24(18(39)10-19(49-21)14-2-6-16(37)7-3-14)28(42)25(20)32-33(30(44)26(40)22(12-36)50-32)52-35-31(45)29(43)27(41)23(51-35)13-48-34(46)15-4-8-17(38)9-5-15/h2-11,22-23,26-27,29-33,35-38,40-45H,12-13H2,1H3/t22-,23-,26-,27-,29+,30+,31-,32+,33-,35+/m1/s1
Mol Wt
728.6560000000003
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C6=CC=C(C=C6)O)O)O)O
Mol Log P
-0.2108000000000002
Version
v2
In Ch Ikey
UEJBQAKFBPGCJC-YGGCYOLSSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.101
Num Hacceptors
17
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O)O)O)O
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C6=CC=C(C=C6)O)O)O)O
Molecular Formula
C35H36O17
Molecular Formula
C35H36O17
Num Rotatable Bonds
9