Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9648
- Core Entity Id
- 13891
- Source Entity Count
- 1
- Preferred Name
- Adenanthin d
- Name En
- Pubchem Id
- 11060386
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC3OC(=O)C)C(C(CC4OC(=O)C)O)(C)C)C)C(C2=C)OC(=O)C
- Molecular Formula
- C28H40O9
- Molecular Weight
- 520.6190
- Inchikey
- VJFGJFZMXPGVNL-CWUSNDRHSA-N
- Inchi
- InChI=1S/C28H40O9/c1-13-18-9-19(34-14(2)29)24-27(8)20(26(6,7)21(33)11-22(27)35-15(3)30)10-23(36-16(4)31)28(24,12-18)25(13)37-17(5)32/h18-25,33H,1,9-12H2,2-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,27+,28+/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]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@@H](C2=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1126
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenanthin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenanthin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenanthin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenanthin d
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
HBIN014675
Npass
NPC257733
Tcmid
608
Pub Chem
11060386
Tcmbank
TCMBANKIN049799
Etcm Ingredient
Adenanthin D
Itcmdb Generated
ITX-INGREDIENT-A1D6FDF2891B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O9/c1-13-18-9-19(34-14(2)29)24-27(8)20(26(6,7)21(33)11-22(27)35-15(3)30)10-23(36-16(4)31)28(24,12-18)25(13)37-17(5)32/h18-25,33H,1,9-12H2,2-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,27+,28+/m1/s1
Mol Wt
520.6190000000004
Mol Log P
3.112600000000001
In Ch Ikey
VJFGJFZMXPGVNL-CWUSNDRHSA-N
Tcm Name
腺花香茶菜
Tcm Name2
XIAN HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/00608.mol2
Reference
4640
Num Hdonors
1
Tcm Name En
Glandularflower Rabdosia
Drug Likeness
0.338
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]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC3OC(=O)C)C(C(CC4OC(=O)C)O)(C)C)C)C(C2=C)OC(=O)C
Molecular Weight
520.270
Molecular Weight
520.6 g/mol
Molecular Formula
C28H40O9
Molecular Formula
C28H40O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.338