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
- 9389
- Core Entity Id
- 13603
- Source Entity Count
- 1
- Preferred Name
- Acerinol glycoside
- Name En
- Pubchem Id
- 5318388
- Smiles Canonical
- CC1CC2C(OC3(C1C4(CCC5=C(C4(C3O)C)CCC6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- OTFBRRVNFBQHQA-KPBDBXFWSA-N
- Inchi
- InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(34-19)22(16)27(6)12-10-18-17(28(27,7)24(30)31)8-9-20-25(2,3)21-11-13-29(18,20)15-33-21/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19?,20+,21?,22?,23?,24?,27+,28?,29?,30?/m0/s1
- Isomeric Smiles
- C[C@H]1CC2C(OC3(C1[C@]4(CCC5=C(C4(C3O)C)CC[C@H]6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.9863
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acerinol glycoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acerinol glycoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acerinol glycoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acerinol glycoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014372
Npass
NPC242784
Tcmid
25580
Pub Chem
5318388
Tcmbank
TCMBANKIN043477
Etcm Ingredient
Acerinol glycoside
Itcmdb Generated
ITX-INGREDIENT-DC84A470C71A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(34-19)22(16)27(6)12-10-18-17(28(27,7)24(30)31)8-9-20-25(2,3)21-11-13-29(18,20)15-33-21/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19?,20+,21?,22?,23?,24?,27+,28?,29?,30?/m0/s1
Mol Wt
486.6930000000004
Smiles
CC1CC2C(OC3(C1C4(CCC5=C(C4(C3O)C)CCC6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O
Mol Log P
4.986300000000006
In Ch Ikey
OTFBRRVNFBQHQA-KPBDBXFWSA-N
Mol2 Path
/TCM_database/2003_3d_all/41.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.511
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC2C(OC3(C1[C@]4(CCC5=C(C4(C3O)C)CC[C@H]6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC5=C(C4(C3O)C)CCC6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O
Molecular Weight
486.330
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.511