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
- 21193
- Core Entity Id
- 26742
- Source Entity Count
- 1
- Preferred Name
- Hemigossypol
- Name En
- Pubchem Id
- 115300
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
- Molecular Formula
- C15H16O4
- Molecular Weight
- 260.2890
- Inchikey
- WWHRTLINNBKCGL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.2009
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemigossypol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hemigossypol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hemigossypol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hemigossypol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
棉花根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN HUA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Levant Cotton Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Naphthalenecarboxaldehyde, 2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenecarboxaldehyde, 2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,8-Trihydroxy-6-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,8-Trihydroxy-6-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
40817-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
40817-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
A7A75KAZ73
Role
alias
Source
HERB_v2
Preferred
No
Name
A7A75KAZ73
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5654
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5654
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60193806
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60193806
Role
alias
Source
HERB_v2
Preferred
No
Name
Isohemigossypol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isohemigossypol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-A7A75KAZ73
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A7A75KAZ73
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
棉花根MIAN HUA GENLevant Cotton Root1-Naphthalenecarboxaldehyde, 2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-2,3,8-Trihydroxy-6-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde40817-07-0A7A75KAZ73CHEBI:5654DTXSID60193806IsohemigossypolUNII-A7A75KAZ73
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029000
Npass
NPC141368
Tcmid
9343
Pub Chem
115300
Tcmbank
TCMBANKIN041443
Etcm Ingredient
Hemigossypol
Itcmdb Generated
ITX-INGREDIENT-3A002E857CF1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
Mol Wt
260.289
Mol Log P
3.200920000000002
In Ch Ikey
WWHRTLINNBKCGL-UHFFFAOYSA-N
Tcm Name
棉花根
Tcm Name2
MIAN HUA GEN
Mol2 Path
/TCM_database/2007_3d_all/09344.mol2
Reference
6658
Num Hdonors
3
Tcm Name En
Levant Cotton Root
Drug Likeness
0.572
Num Hacceptors
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
Herb Alias Names
40817-07-0Isohemigossypol2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehydeUNII-A7A75KAZ732,3,8-Trihydroxy-6-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehydeA7A75KAZ73CHEBI:5654DTXSID601938061-Naphthalenecarboxaldehyde, 2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-
Molecular Weight
260.100
Molecular Weight
260.28 g/mol
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.572