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
- 9655
- Core Entity Id
- 13899
- Source Entity Count
- 1
- Preferred Name
- Adenanthin l
- Name En
- Pubchem Id
- 101193824
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC(CC3=CC(=O)C2C1(C)C)C(=C)CO)O)C)O
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- KBEDCYPLRWEKQT-KDYUSQOCSA-N
- Inchi
- InChI=1S/C22H32O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15,17-20,23,25,27H,1,6-7,9-10H2,2-5H3/t13-,15-,17-,18-,19?,20+,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1(C)C)C(=O)C=C3C2[C@H](C[C@H](C3)C(=C)CO)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7761
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenanthin L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenanthin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenanthin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adenanthin l
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014683
Npass
NPC282566
Tcmid
616
Pub Chem
101193824
Tcmbank
TCMBANKIN040085
Etcm Ingredient
Adenanthin L
Itcmdb Generated
ITX-INGREDIENT-471A1B573D43
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15,17-20,23,25,27H,1,6-7,9-10H2,2-5H3/t13-,15-,17-,18-,19?,20+,22-/m0/s1
Mol Wt
392.4920000000002
Smiles
CC(=O)OC1CC(C2(C3C(CC(CC3=CC(=O)C2C1(C)C)C(=C)CO)O)C)O
Mol Log P
1.7761
In Ch Ikey
KBEDCYPLRWEKQT-KDYUSQOCSA-N
Mol2 Path
/TCM_database/2007_3d_all/00616.mol2
Reference
4640
Num Hdonors
3
Drug Likeness
0.5
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1(C)C)C(=O)C=C3C2[C@H](C[C@H](C3)C(=C)CO)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC(CC3=CC(=O)C2C1(C)C)C(=C)CO)O)C)O
Molecular Weight
392.220
Molecular Weight
392.5 g/mol
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.500