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
- 27654
- Core Entity Id
- 33921
- Source Entity Count
- 1
- Preferred Name
- Ningpogenin
- Name En
- Pubchem Id
- 11084315
- Smiles Canonical
- C1COC2C1C(C(=C2)CO)CO
- Molecular Formula
- C9H14O3
- Molecular Weight
- 170.2080
- Inchikey
- QCZMBBWKHAYATJ-HLTSFMKQSA-N
- Inchi
- InChI=1S/C9H14O3/c10-4-6-3-9-7(1-2-12-9)8(6)5-11/h3,7-11H,1-2,4-5H2/t7-,8-,9+/m1/s1
- Isomeric Smiles
- C1CO[C@@H]2[C@H]1[C@@H](C(=C2)CO)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.0677
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ningpogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ningpogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ningpogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ningpogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ningpogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ningpo Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3AR,4S,6aR)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4,5-diyl)dimethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
((3AR,4S,6aR)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4,5-diyl)dimethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4S,6aR)-3,3a,4,6a-Tetrahydro-2H-cyclopenta(b)furan-4,5-dimethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,6aR)-3,3a,4,6a-Tetrahydro-2H-cyclopenta(b)furan-4,5-dimethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3aR,4S,6aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3aR,4S,6aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3ar-(3aalpha,4beta,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3ar-(3aalpha,4beta,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
94707-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
94707-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50482369
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50482369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1172170
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1172170
Role
alias
Source
HERB_v2
Preferred
No
Name
K8NEG7KA3D
Role
alias
Source
itcmdb_public
Preferred
No
Name
K8NEG7KA3D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K8NEG7KA3D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K8NEG7KA3D
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
玄参XUAN SHENNingpo Figwort((3AR,4S,6aR)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4,5-diyl)dimethanol(3aR,4S,6aR)-3,3a,4,6a-Tetrahydro-2H-cyclopenta(b)furan-4,5-dimethanol2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3aR,4S,6aR)-2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3ar-(3aalpha,4beta,6aalpha))-94707-63-8BDBM50482369CHEMBL1172170K8NEG7KA3DUNII-K8NEG7KA3D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037004
Npass
NPC59442
Tcmid
1114515606
Sym Map
SMIT16861
Tcm Id
2286
Pub Chem
11084315
Tcmbank
TCMBANKIN027405
Etcm Ingredient
Ningpogenin
Itcmdb Generated
ITX-INGREDIENT-0810BACFA754ITX-INGREDIENT-40C70784F50B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H14O3/c10-4-6-3-9-7(1-2-12-9)8(6)5-11/h3,7-11H,1-2,4-5H2/t7-,8-,9+/m1/s1
Mol Wt
170.208
Mol Log P
-0.06769999999999998
Version
v1,v2
In Ch Ikey
QCZMBBWKHAYATJ-HLTSFMKQSA-N
Suppress
0
Tcm Name
玄参
Tcm Name2
XUAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/15615.mol2
Reference
2673
Num Hdonors
2
Tcm Name En
Ningpo Figwort
Drug Likeness
0.57
Num Hacceptors
3
Isomeric Smiles
C1CO[C@@H]2[C@H]1[C@@H](C(=C2)CO)CO
Canonical Smiles
C1COC2C1C(C(=C2)CO)CO
Herb Alias Names
K8NEG7KA3DUNII-K8NEG7KA3D94707-63-8CHEMBL1172170(3aR,4S,6aR)-3,3a,4,6a-Tetrahydro-2H-cyclopenta(b)furan-4,5-dimethanol2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3aR,4S,6aR)-2H-Cyclopenta(b)furan-4,5-dimethanol, 3,3a,4,6a-tetrahydro-, (3ar-(3aalpha,4beta,6aalpha))-BDBM50482369((3AR,4S,6aR)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4,5-diyl)dimethanol
Molecular Weight
170.090
Molecular Formula
C9H14O3
Molecular Formula
C9H14O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.066
Quantitative Estimate Of Drug Likeness（Qed）
0.570