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
- 23658
- Core Entity Id
- 29483
- Source Entity Count
- 1
- Preferred Name
- Kamebakaurinin
- Name En
- Pubchem Id
- 13945510
- Smiles Canonical
- CC1(CCCC2(C1CC(C34C2C(CC(C3O)C(=C)C4=O)O)O)CO)C
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- BCIUAQVTZYTSHZ-XUHSIGFGSA-N
- Inchi
- InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(9-21)6-4-5-18(2,3)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,19-,20+/m0/s1
- Isomeric Smiles
- CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0392
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kamebakaurinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kamebakaurinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kamebakaurinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阴地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shady Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
74144-54-0
Role
alias
Source
HERB_v2
Preferred
No
Name
74144-54-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1165401
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1165401
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阴地香茶菜YIN DI XIANG CHA CAIShady Rabdosia*(1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one74144-54-0CHEMBL1165401
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032021
Npass
NPC84018
Tcmid
12120
Pub Chem
13945510
Tcmbank
TCMBANKIN040985
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(9-21)6-4-5-18(2,3)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,19-,20+/m0/s1
Mol Wt
350.4550000000001
Mol Log P
1.0392
In Ch Ikey
BCIUAQVTZYTSHZ-XUHSIGFGSA-N
Tcm Name
阴地香茶菜
Tcm Name2
YIN DI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12124.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Shady Rabdosia*
Drug Likeness
0.53
Num Hacceptors
5
Isomeric Smiles
CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C
Canonical Smiles
CC1(CCCC2(C1CC(C34C2C(CC(C3O)C(=C)C4=O)O)O)CO)C
Herb Alias Names
(1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-oneCHEMBL116540174144-54-0
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Num Rotatable Bonds
1