Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11866
- Core Entity Id
- 16356
- Source Entity Count
- 1
- Preferred Name
- Avenacin b2
- Name En
- Pubchem Id
- 157010066
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C
- Molecular Formula
- C54H80O20
- Molecular Weight
- 1049.2140
- Inchikey
- QITTXHVWIJZEEV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-55)68-44/h8-12,25,27-42,44-46,55-56,58-64,66H,13-24H2,1-7H3
- Isomeric Smiles
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CCC9(C8(CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)O)C)C)O7)C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.6212
- Num H Donors
- 10
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Avenacin B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Avenacin b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Avenacin b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
avenacin b2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
avenacin b-2
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
avenacin b-2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017396
Npass
NPC134452
Tcmid
203030640
Pub Chem
157010066441908
Tcmbank
TCMBANKIN000356
Etcm Ingredient
Avenacin B2
Itcmdb Generated
ITX-INGREDIENT-2071AB87223A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-55)68-44/h8-12,25,27-42,44-46,55-56,58-64,66H,13-24H2,1-7H3
Mol Wt
1049.214
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C
Mol Log P
0.6212000000000129
In Ch Ikey
QITTXHVWIJZEEV-UHFFFAOYSA-N
Num Hdonors
10
Drug Likeness
0.063
Num Hacceptors
20
Isomeric Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CCC9(C8(CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)O)C)C)O7)C)C
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CCC9(C8(CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)O)C)C)O7)C)C
Molecular Weight
1048.520
Molecular Weight
1049.2 g/mol
Molecular Formula
C54H80O20
Molecular Formula
C54H80O20
Molecular Formula
C54H80O20
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.063