Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9458
- Core Entity Id
- 13681
- Source Entity Count
- 1
- Preferred Name
- Acetylcatalpol
- Name En
- Pubchem Id
- 6324866
- Smiles Canonical
- CC(=O)OCC12CC1C(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C18H26O10
- Molecular Weight
- 402.3960
- Inchikey
- HDMCWFHTAHTHFU-STJQFJSVSA-N
- Inchi
- InChI=1S/C18H26O10/c1-7(20)26-6-18-4-9(18)12(21)8-2-3-25-16(11(8)18)28-17-15(24)14(23)13(22)10(5-19)27-17/h2-3,8-17,19,21-24H,4-6H2,1H3/t8-,9?,10-,11-,12+,13-,14+,15-,16+,17+,18-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]12CC1[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- 5.5330
- Mol Logp
- -2.1508
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylcatalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acetylcatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetylcatalpol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetylcatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acetylcatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
干地黄GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014464
Npass
NPC244574
Tcmid
347
Tcmsp
MOL003736
Sym Map
SMIT05764
Pub Chem
6324866
Tcmbank
TCMBANKIN001404
Etcm Ingredient
Acetylcatalpol
Itcmdb Generated
ITX-INGREDIENT-21D9481CAAE5ITX-INGREDIENT-3400AD516637
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C18H26O10/c1-7(20)26-6-18-4-9(18)12(21)8-2-3-25-16(11(8)18)28-17-15(24)14(23)13(22)10(5-19)27-17/h2-3,8-17,19,21-24H,4-6H2,1H3/t8-,9?,10-,11-,12+,13-,14+,15-,16+,17+,18-/m1/s1
Mol Wt
402.3960000000001
Mol Log P
-2.150799999999998
Version
v1,v2
In Ch Ikey
HDMCWFHTAHTHFU-STJQFJSVSA-N
Ob Score
5.5335.533157086
Suppress
0
Tcm Name
干地黄
Tcm Name2
GAN DI HUANG
Mol2 Path
/TCM_database/2007_3d_all/00347.mol2
Reference
2
Num Hdonors
5
Tcm Name En
Adhesive Rehmannia Dried Root
Drug Likeness
0.321
Num Hacceptors
10
Isomeric Smiles
CC(=O)OC[C@]12CC1[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
402.44
Canonical Smiles
CC(=O)OCC12CC1C(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Weight
402.150
Molecule Formula
C18H26O10
Molecular Formula
C18H26O10
Molecular Formula
C18H26O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.608
Quantitative Estimate Of Drug Likeness（Qed）
0.321