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
- 9653
- Core Entity Id
- 13897
- Source Entity Count
- 1
- Preferred Name
- Adenanthin i
- Name En
- Pubchem Id
- 11091621
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)O
- Molecular Formula
- C24H34O8
- Molecular Weight
- 450.5280
- Inchikey
- IOGKWQTYYBQQRM-HYOLUQPMSA-N
- Inchi
- InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-19,21,27-29H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,21+,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1500
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenanthin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenanthin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenanthin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenanthin i
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
Aliases
Additional names normalized into the restored final schema.
腺花香茶菜XIAN HUA XIANG CHA CAIGlandularflower Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014680
Npass
NPC103781
Tcmid
613
Pub Chem
11091621
Tcmbank
TCMBANKIN037900
Etcm Ingredient
Adenanthin I
Itcmdb Generated
ITX-INGREDIENT-0FBA31BF5D17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-19,21,27-29H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,21+,23+,24+/m1/s1
Mol Wt
450.5280000000002
Mol Log P
1.15
In Ch Ikey
IOGKWQTYYBQQRM-HYOLUQPMSA-N
Tcm Name
腺花香茶菜
Tcm Name2
XIAN HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/00613.mol2
Reference
4640
Num Hdonors
3
Tcm Name En
Glandularflower Rabdosia
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)O
Molecular Weight
450.230
Molecular Weight
450.5 g/mol
Molecular Formula
C24H34O8
Molecular Formula
C24H34O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.422