Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9654
- Core Entity Id
- 13898
- Source Entity Count
- 1
- Preferred Name
- Adenanthin k
- Name En
- Pubchem Id
- 11081506
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3O)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- RQAVBFNKRIQRDR-ALUVBQLPSA-N
- Inchi
- InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)22(32)26(20,10-15)23(11)35-14(4)29/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22+,23-,25+,26-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3O)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7208
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenanthin K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenanthin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenanthin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenanthin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
腺花香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN HUA XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glandularflower Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,2R,4R,6S,8S,9S,10S,11S,13S,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
454703-18-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
454703-18-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468548
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468548
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4R,6S,8S,9S,10S,11S,13S,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2α,7β,13α-triacetoxy-5α,9α-dihydroxy-2(3→20)abeotaxa-4(20),11-dien-10-one, (3 e,7 e)-2α,10β,13α-triacetoxy-5α,20-dihydrox-y-3,8-seco-taxa-3,7,11-trien-9-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
腺花香茶菜XIAN HUA XIANG CHA CAIGlandularflower Rabdosia((1R,2R,4R,6S,8S,9S,10S,11S,13S,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate454703-18-5CHEMBL468548[(1R,2R,4R,6S,8S,9S,10S,11S,13S,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate2α,7β,13α-triacetoxy-5α,9α-dihydroxy-2(3→20)abeotaxa-4(20),11-dien-10-one, (3 e,7 e)-2α,10β,13α-triacetoxy-5α,20-dihydrox-y-3,8-seco-taxa-3,7,11-trien-9-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014682HBIN005252HBIN008454
Npass
NPC28791
Tcmid
2149921500615
Pub Chem
11081506
Tcmbank
TCMBANKIN041783TCMBANKIN059020
Etcm Ingredient
Adenanthin K
Itcmdb Generated
ITX-INGREDIENT-3BEDBB7DBEAE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)22(32)26(20,10-15)23(11)35-14(4)29/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22+,23-,25+,26-/m1/s1
Mol Wt
492.5650000000003
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3O)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Mol Log P
1.720799999999999
In Ch Ikey
RQAVBFNKRIQRDR-ALUVBQLPSA-N
Tcm Name
腺花香茶菜
Tcm Name2
XIAN HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/00615.mol2
Reference
4640
Num Hdonors
2
Tcm Name En
Glandularflower Rabdosia
Drug Likeness
0.343
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3O)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3O)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Herb Alias Names
((1R,2R,4R,6S,8S,9S,10S,11S,13S,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1R,2R,4R,6S,8S,9S,10S,11S,13S,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL468548454703-18-5
Molecular Weight
492.240
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.343