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
- 11975
- Core Entity Id
- 16477
- Source Entity Count
- 1
- Preferred Name
- Baiyecrystal a
- Name En
- Pubchem Id
- 100937100
- Smiles Canonical
- CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)OC(=O)C)C
- Molecular Formula
- C26H34O10
- Molecular Weight
- 506.5480
- Inchikey
- VVVLPJCUYPMMIT-YVUUVRIHSA-N
- Inchi
- InChI=1S/C26H34O10/c1-12-16-8-17(35-14(3)28)19-24-11-34-26(32,25(19,9-16)21(12)30)22(31)20(24)23(5,10-33-13(2)27)7-6-18(24)36-15(4)29/h16-20,22,31-32H,1,6-11H2,2-5H3/t16-,17-,18+,19+,20-,22+,23+,24+,25+,26-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0604
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baiyecrystal A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baiyecrystal A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Baiyecrystal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Baiyecrystal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteleaf Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1I+/-,4I+/-,6I(2),7I+/-,11I+/-)-1,11,18-Tris(acetyloxy)-7,20-epoxy-6,7-dihydroxykaur-16-en-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1I+/-,4I+/-,6I(2),7I+/-,11I+/-)-1,11,18-Tris(acetyloxy)-7,20-epoxy-6,7-dihydroxykaur-16-en-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
208252-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
208252-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001129998
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001129998
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白叶香茶菜BAI YE XIANG CHA CAIWhiteleaf Rabdosia*(1I+/-,4I+/-,6I(2),7I+/-,11I+/-)-1,11,18-Tris(acetyloxy)-7,20-epoxy-6,7-dihydroxykaur-16-en-15-one208252-70-4DTXSID001129998
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017530
Tcmid
2116
Pub Chem
100937100
Tcmbank
TCMBANKIN044661
Etcm Ingredient
Baiyecrystal A
Itcmdb Generated
ITX-INGREDIENT-4B8E627D2F4B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O10/c1-12-16-8-17(35-14(3)28)19-24-11-34-26(32,25(19,9-16)21(12)30)22(31)20(24)23(5,10-33-13(2)27)7-6-18(24)36-15(4)29/h16-20,22,31-32H,1,6-11H2,2-5H3/t16-,17-,18+,19+,20-,22+,23+,24+,25+,26-/m1/s1
Mol Wt
506.5480000000004
Mol Log P
1.0604
In Ch Ikey
VVVLPJCUYPMMIT-YVUUVRIHSA-N
Tcm Name
白叶香茶菜
Tcm Name2
BAI YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/02116.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Whiteleaf Rabdosia*
Drug Likeness
0.322
Num Hacceptors
10
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)OC(=O)C)C
Canonical Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)OC(=O)C)C
Herb Alias Names
DTXSID001129998(1I+/-,4I+/-,6I(2),7I+/-,11I+/-)-1,11,18-Tris(acetyloxy)-7,20-epoxy-6,7-dihydroxykaur-16-en-15-one208252-70-4
Molecular Weight
506.220
Molecular Formula
C26H34O10
Molecular Formula
C26H34O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.529
Quantitative Estimate Of Drug Likeness（Qed）
0.322