Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18573
- Core Entity Id
- 23821
- Source Entity Count
- 1
- Preferred Name
- Erythroxyloside b
- Name En
- Pubchem Id
- 11386296
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C)O)O)O)O)O)O)O
- Molecular Formula
- C21H30O13
- Molecular Weight
- 490.4580
- Inchikey
- NRXBTQRAGXSHQT-NHYAYHNCSA-N
- Inchi
- InChI=1S/C21H30O13/c1-7(22)13-10(23)4-9(5-11(13)30-3)33-21-19(29)17(27)15(25)12(34-21)6-31-20-18(28)16(26)14(24)8(2)32-20/h4-5,8,12,14-21,23-29H,6H2,1-3H3/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)C)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3661
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythroxyloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erythroxyloside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erythroxyloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythroxyloside b
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
HBIN025731
Npass
NPC226421
Tcmid
7345
Pub Chem
11386296
Tcmbank
TCMBANKIN038193
Etcm Ingredient
Erythroxyloside B
Itcmdb Generated
ITX-INGREDIENT-10BD0FE34CFE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O13/c1-7(22)13-10(23)4-9(5-11(13)30-3)33-21-19(29)17(27)15(25)12(34-21)6-31-20-18(28)16(26)14(24)8(2)32-20/h4-5,8,12,14-21,23-29H,6H2,1-3H3/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
Mol Wt
490.4580000000003
Mol Log P
-2.366099999999997
In Ch Ikey
NRXBTQRAGXSHQT-NHYAYHNCSA-N
Tcm Name
柬埔寨古柯
Tcm Name2
JIAN PU ZHAI GU KE
Mol2 Path
/TCM_database/2007_3d_all/07346.mol2
Reference
4461
Num Hdonors
7
Tcm Name En
Cambodia Coca Shrub*
Drug Likeness
0.2
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)C)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C)O)O)O)O)O)O)O
Molecular Weight
490.170
Molecular Weight
490.5 g/mol
Molecular Formula
C21H30O13
Molecular Formula
C21H30O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.200