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
- 18572
- Core Entity Id
- 23820
- Source Entity Count
- 1
- Preferred Name
- Erythroxyloside a
- Name En
- Pubchem Id
- 11784824
- Smiles Canonical
- CC(=O)C1=C(C=C(C=C1OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O
- Molecular Formula
- C20H28O13
- Molecular Weight
- 476.4310
- Inchikey
- CDQFXFHWSXNKKO-ZITSYKRSSA-N
- Inchi
- InChI=1S/C20H28O13/c1-8(22)13-10(23)3-9(4-11(13)29-2)32-18-16(26)15(25)14(24)12(33-18)5-30-19-17(27)20(28,6-21)7-31-19/h3-4,12,14-19,21,23-28H,5-7H2,1-2H3/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7530
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythroxyloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erythroxyloside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erythroxyloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythroxyloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柬埔寨古柯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN PU ZHAI GU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cambodia Coca Shrub*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柬埔寨古柯JIAN PU ZHAI GU KECambodia Coca Shrub*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025730
Npass
NPC230027
Tcmid
7344
Pub Chem
11784824
Tcmbank
TCMBANKIN047765
Etcm Ingredient
Erythroxyloside A
Itcmdb Generated
ITX-INGREDIENT-D5C40F4A4820
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O13/c1-8(22)13-10(23)3-9(4-11(13)29-2)32-18-16(26)15(25)14(24)12(33-18)5-30-19-17(27)20(28,6-21)7-31-19/h3-4,12,14-19,21,23-28H,5-7H2,1-2H3/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
Mol Wt
476.4310000000002
Mol Log P
-2.752999999999998
In Ch Ikey
CDQFXFHWSXNKKO-ZITSYKRSSA-N
Tcm Name
柬埔寨古柯
Tcm Name2
JIAN PU ZHAI GU KE
Mol2 Path
/TCM_database/2007_3d_all/07345.mol2
Reference
4461
Num Hdonors
7
Tcm Name En
Cambodia Coca Shrub*
Drug Likeness
0.19
Num Hacceptors
13
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O
Canonical Smiles
CC(=O)C1=C(C=C(C=C1OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O
Molecular Weight
476.150
Molecular Weight
476.4 g/mol
Molecular Formula
C20H28O13
Molecular Formula
C20H28O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.190