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
- 26225
- Core Entity Id
- 32340
- Source Entity Count
- 1
- Preferred Name
- Methylene-3,3'-biplumbagin
- Name En
- Pubchem Id
- 12232587
- Smiles Canonical
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
- Molecular Formula
- C23H16O6
- Molecular Weight
- 388.3750
- Inchikey
- XICSGZYDUFXNEH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H16O6/c1-10-14(22(28)18-12(20(10)26)5-3-7-16(18)24)9-15-11(2)21(27)13-6-4-8-17(25)19(13)23(15)29/h3-8,24-25H,9H2,1-2H3
- Isomeric Smiles
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5791
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylene-3,3'-biplumbagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylene-3,3'-biplumbagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylene-3,3'-biplumbagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylene-3,3'-biplumbagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maritime Persimmon*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海柿HAI SHIMaritime Persimmon*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035193
Npass
NPC17100
Tcmid
14341
Pub Chem
12232587
Tcmbank
TCMBANKIN038823
Etcm Ingredient
Methylene-3,3'-biplumbagin
Itcmdb Generated
ITX-INGREDIENT-58D341C20F59
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H16O6/c1-10-14(22(28)18-12(20(10)26)5-3-7-16(18)24)9-15-11(2)21(27)13-6-4-8-17(25)19(13)23(15)29/h3-8,24-25H,9H2,1-2H3
Mol Wt
388.3750000000001
Mol Log P
3.579100000000002
In Ch Ikey
XICSGZYDUFXNEH-UHFFFAOYSA-N
Tcm Name
海柿
Tcm Name2
HAI SHI
Mol2 Path
/TCM_database/2007_3d_all/14348.mol2
Reference
4185
Num Hdonors
2
Tcm Name En
Maritime Persimmon*
Drug Likeness
0.814
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Molecular Weight
388.090
Molecular Formula
C23H16O6
Molecular Formula
C23H16O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.370