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
- 11351
- Core Entity Id
- 15784
- Source Entity Count
- 1
- Preferred Name
- Arillanin a
- Name En
- Pubchem Id
- 11968790
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)O)O
- Molecular Formula
- C33H40O18
- Molecular Weight
- 724.6650
- Inchikey
- JCMNMSBSJUUDKQ-CHQRVIDVSA-N
- Inchi
- InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)22(13-34)50-33(31,15-35)51-32-30(43)29(42)27(40)23(48-32)14-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4300
- Num H Donors
- 8
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arillanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arillanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arillanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arillanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄花远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowflower Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
154287-47-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
154287-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-35074
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-35074
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760822
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760822
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0034298
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0034298
Role
alias
Source
HERB_v2
Preferred
No
Name
D84997
Role
alias
Source
itcmdb_public
Preferred
No
Name
D84997
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61203
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61203
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6593
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6593
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'- o -feruloyl-6- o -sinapoylsucrose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-o -feruloyl-6-o -sinapoylsucrose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
黄花远志HUANG HUA YUAN ZHIYellowflower Milkwort154287-47-5AC-35074AKOS040760822CS-0034298D84997DA-61203HY-N6593[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate3'- o -feruloyl-6- o -sinapoylsucrose3'-o -feruloyl-6-o -sinapoylsucrose
Cross References
Trusted external identifiers retained for this final record.
Cas
154287-47-5
Herb
HBIN016741HBIN009323
Npass
NPC82476
Tcmid
1681
Tcm Id
8513
Pub Chem
11968790
Tcmbank
TCMBANKIN046675TCMBANKIN007810
Etcm Ingredient
Arillanin A
Itcmdb Generated
ITX-INGREDIENT-622FE44B7BCA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)22(13-34)50-33(31,15-35)51-32-30(43)29(42)27(40)23(48-32)14-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1
Mol Wt
724.6650000000004
Mol Log P
-1.429999999999998
In Ch Ikey
JCMNMSBSJUUDKQ-CHQRVIDVSA-N
Tcm Name
黄花远志
Tcm Name2
HUANG HUA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/01681.mol2
Reference
2184
Num Hdonors
8
Tcm Name En
Yellowflower Milkwort
Drug Likeness
0.082
Num Hacceptors
18
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)O)O
Herb Alias Names
154287-47-5[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateHY-N6593AKOS040760822AC-35074DA-61203CS-0034298D84997
Molecular Weight
724.220
Molecular Weight
724.66
Molecular Formula
C33H40O18
Molecular Formula
C33H40O18
Molecular Formula
C33H40O18
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.082