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
- 9872
- Core Entity Id
- 14141
- Source Entity Count
- 1
- Preferred Name
- Ah18
- Name En
- Pubchem Id
- 5316895
- Smiles Canonical
- C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4C(C(C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7C(C(C(C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O
- Molecular Formula
- C51H46O14
- Molecular Weight
- 882.9150
- Inchikey
- GMADWMNHGFIIFR-KUFGEZAFSA-N
- Inchi
- InChI=1S/C51H46O14/c52-34-22-30(19-16-27-10-4-1-5-11-27)61-37-26-39(65-51-41-36(54)24-32(21-18-29-14-8-3-9-15-29)63-49(41)45(58)43(56)47(51)60)38(25-33(34)37)64-50-40-35(53)23-31(20-17-28-12-6-2-7-13-28)62-48(40)44(57)42(55)46(50)59/h1-15,22-26,42-47,50-51,55-60H,16-21H2/t42?,43-,44-,45?,46+,47-,50?,51?/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4[C@@H]([C@@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7[C@H](C([C@H](C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8328
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AH18
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ah18
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ah18
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ah18
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ah18
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-phenethyl-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUVJ
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-phenethyl-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-oneAC1NSUVJ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014920
Npass
NPC194526
Tcmid
768
Sym Map
SMIT14195
Pub Chem
5316895
Tcmbank
TCMBANKIN014160
Etcm Ingredient
AH18
Itcmdb Generated
ITX-INGREDIENT-2C095DF39A3A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H46O14/c52-34-22-30(19-16-27-10-4-1-5-11-27)61-37-26-39(65-51-41-36(54)24-32(21-18-29-14-8-3-9-15-29)63-49(41)45(58)43(56)47(51)60)38(25-33(34)37)64-50-40-35(53)23-31(20-17-28-12-6-2-7-13-28)62-48(40)44(57)42(55)46(50)59/h1-15,22-26,42-47,50-51,55-60H,16-21H2/t42?,43-,44-,45?,46+,47-,50?,51?/m1/s1
Mol Wt
882.9150000000005
Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4C(C(C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7C(C(C(C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O
Mol Log P
4.83280000000001
Version
v1,v2
In Ch Ikey
GMADWMNHGFIIFR-KUFGEZAFSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.091
Num Hacceptors
14
Isomeric Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4[C@@H]([C@@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7[C@H](C([C@H](C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O
Canonical Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4C(C(C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7C(C(C(C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O
Molecular Weight
882.290
Molecule Formula
C51H46O14
Molecular Formula
C51H46O14
Molecular Formula
C51H46O14
Molecular Formula
C51H46O14
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.718
Quantitative Estimate Of Drug Likeness（Qed）
0.091