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
- 10183
- Core Entity Id
- 14481
- Source Entity Count
- 1
- Preferred Name
- Aloeresin d
- Name En
- Pubchem Id
- 14211225
- Smiles Canonical
- CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
- Molecular Formula
- C29H32O11
- Molecular Weight
- 556.5640
- Inchikey
- OUGNWRCWQLUXHX-ACWXGELRSA-N
- Inchi
- InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1
- Isomeric Smiles
- CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5181
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloeresin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloeresin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloeresin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aloeresin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
105317-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
105317-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515069
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515069
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50600327
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50600327
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5187969
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5187969
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0019534
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019534
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60941
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-60941
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2215
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2215
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-30139
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-30139
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloesinol; (2'r)-form,7-me ether,2''-o-(4-hydroxycinnamoyl)(e-)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aloesinol; (2'r)-form,7-me ether,2''-o-(4-hydroxycinnamoyl)(e-)
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
105317-67-7AKOS037515069BDBM50600327CHEMBL5187969CS-0019534DA-60941HY-N2215MS-30139[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateAloesinol; (2'r)-form,7-me ether,2''-o-(4-hydroxycinnamoyl)(e-)
Cross References
Trusted external identifiers retained for this final record.
Cas
105317-67-7
Herb
HBIN015300HBIN015309
Npass
NPC195312
Tcmid
975
Tcm Id
6991
Pub Chem
14211225
Tcmbank
TCMBANKIN041058TCMBANKIN008394
Etcm Ingredient
Aloeresin D
Itcmdb Generated
ITX-INGREDIENT-3406B8979270
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1
Mol Wt
556.5640000000003
Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
Mol Log P
1.518119999999999
In Ch Ikey
OUGNWRCWQLUXHX-ACWXGELRSA-N
Mol2 Path
/TCM_database/2007_3d_all/00975.mol2
Reference
660
Num Hdonors
5
Drug Likeness
0.201
Num Hacceptors
11
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
Herb Alias Names
105317-67-7CHEMBL5187969[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateHY-N2215BDBM50600327AKOS037515069DA-60941MS-30139CS-0019534
Molecular Weight
556.190
Molecular Weight
556.6 g/mol
Molecular Formula
C29H32O11
Molecular Formula
C29H32O11
Molecular Formula
C29H32O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.655
Quantitative Estimate Of Drug Likeness（Qed）
0.201