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
- 25476
- Core Entity Id
- 31511
- Source Entity Count
- 1
- Preferred Name
- Mahuangnin b
- Name En
- Pubchem Id
- 5319216
- Smiles Canonical
- C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O
- Molecular Formula
- C30H24O9
- Molecular Weight
- 528.5130
- Inchikey
- VKXKFHMENKJIBJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H24O9/c31-17-6-1-14(2-7-17)27-21(35)11-15-3-10-22-25(28(15)37-27)26-24-20(34)12-19(33)13-23(24)39-30(38-22,29(26)36)16-4-8-18(32)9-5-16/h1-10,12-13,21,26-27,29,31-36H,11H2
- Isomeric Smiles
- C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6767
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mahuangnin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mahuangnin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mahuangnin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mahuangnin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mahuangnin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034265
Npass
NPC204654
Tcmid
13393
Sym Map
SMIT16411
Pub Chem
5319216
Tcmbank
TCMBANKIN027308
Etcm Ingredient
Mahuangnin B
Itcmdb Generated
ITX-INGREDIENT-21F001E14E81
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H24O9/c31-17-6-1-14(2-7-17)27-21(35)11-15-3-10-22-25(28(15)37-27)26-24-20(34)12-19(33)13-23(24)39-30(38-22,29(26)36)16-4-8-18(32)9-5-16/h1-10,12-13,21,26-27,29,31-36H,11H2
Mol Wt
528.5130000000003
Smiles
C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O
Mol Log P
3.676700000000005
Version
v1,v2
In Ch Ikey
VKXKFHMENKJIBJ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.229
Num Hacceptors
9
Isomeric Smiles
C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O
Canonical Smiles
C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O
Molecular Weight
528.140
Molecular Formula
C30H24O9
Molecular Formula
C30H24O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.805
Quantitative Estimate Of Drug Likeness（Qed）
0.229