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
- 10185
- Core Entity Id
- 14484
- Source Entity Count
- 1
- Preferred Name
- Aloeresin h
- Name En
- Pubchem Id
- 101221119
- Smiles Canonical
- CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)O)O
- Molecular Formula
- C38H42O18
- Molecular Weight
- 786.7360
- Inchikey
- BYRCVAGHSYRCPJ-JRHMCTETSA-N
- Inchi
- InChI=1S/C38H42O18/c1-12-4-14(7-17(43)24-13(2)6-16(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)55-37)25(15(41)5-12)21-9-18(44)26-20(53-3)8-19(45)28(36(26)54-21)38-35(52)33(50)30(47)23(11-40)56-38/h4-6,8-9,22-23,29-30,32-35,37-42,45-52H,7,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1
- Isomeric Smiles
- CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6370
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloeresin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloeresin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloeresin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aloeresin h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015302
Tcmid
977
Pub Chem
101221119
Tcmbank
TCMBANKIN042228
Etcm Ingredient
Aloeresin H
Itcmdb Generated
ITX-INGREDIENT-5B34AA9DBB52
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42O18/c1-12-4-14(7-17(43)24-13(2)6-16(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)55-37)25(15(41)5-12)21-9-18(44)26-20(53-3)8-19(45)28(36(26)54-21)38-35(52)33(50)30(47)23(11-40)56-38/h4-6,8-9,22-23,29-30,32-35,37-42,45-52H,7,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1
Mol Wt
786.7360000000004
Smiles
CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)O)O
Mol Log P
-0.6369600000000002
In Ch Ikey
BYRCVAGHSYRCPJ-JRHMCTETSA-N
Mol2 Path
/TCM_database/2007_3d_all/00977.mol2
Reference
5047
Num Hdonors
12
Drug Likeness
0.094
Num Hacceptors
18
Isomeric Smiles
CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Canonical Smiles
CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)O)O
Molecular Weight
786.240
Molecular Weight
786.7 g/mol
Molecular Formula
C38H42O18
Molecular Formula
C38H42O18
Molecular Formula
C38H42O18
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.094