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
- 27272
- Core Entity Id
- 33497
- Source Entity Count
- 1
- Preferred Name
- Negundin b
- Name En
- Pubchem Id
- 10473569
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- AKOLXLNVZGAYAV-YWZLYKJASA-N
- Inchi
- InChI=1S/C20H22O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-8,15,20-24H,9-10H2,1-2H3/t15-,20-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2447
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Negundin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Negundin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Negundin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Negundin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄荆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG JING GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Negundo Chastetree Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R)-1,2-Dihydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R)-1,2-Dihydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydronaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
844692-51-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
844692-51-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66613
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66613
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501117384
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501117384
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135232
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135232
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄荆根HUANG JING GENNegundo Chastetree Root(1S,2R)-1,2-Dihydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol(7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydronaphthalen-2-ol844692-51-9CHEBI:66613DTXSID501117384Q27135232
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036522
Npass
NPC264622
Tcmid
15315
Pub Chem
10473569
Tcmbank
TCMBANKIN042824
Etcm Ingredient
Negundin B
Itcmdb Generated
ITX-INGREDIENT-1D651E5FE95B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-8,15,20-24H,9-10H2,1-2H3/t15-,20-/m0/s1
Mol Wt
358.3900000000001
Mol Log P
2.244700000000002
In Ch Ikey
AKOLXLNVZGAYAV-YWZLYKJASA-N
Tcm Name
黄荆根
Tcm Name2
HUANG JING GEN
Mol2 Path
/TCM_database/2007_3d_all/15323.mol2
Reference
2555
Num Hdonors
4
Tcm Name En
Negundo Chastetree Root
Drug Likeness
0.654
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O
Herb Alias Names
(7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydronaphthalen-2-olCHEBI:66613DTXSID501117384844692-51-9Q27135232(1S,2R)-1,2-Dihydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol
Molecular Weight
312.140
Molecular Weight
358.4 g/mol
Molecular Formula
C19H20O4
Molecular Formula
C20H22O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.811
Quantitative Estimate Of Drug Likeness（Qed）
0.811