Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 816
- Core Entity Id
- 4100
- Source Entity Count
- 1
- Preferred Name
- Myristargenol b
- Name En
- Pubchem Id
- 51694245
- Smiles Canonical
- CC(CC1=CC(=C(C=C1)O)OC)C(C)C(C2=CC(=C(C=C2)O)OC)O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- WRCSGYHRSMRAFZ-IZDJOXEWSA-N
- Inchi
- InChI=1S/C20H26O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,20-23H,9H2,1-4H3/t12-,13-,20+/m1/s1
- Isomeric Smiles
- C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)[C@@H](C2=CC(=C(C=C2)O)OC)O
- Cas Id
- 119802-37-8
- Ob Score
- 5.0000
- Mol Logp
- 3.6633
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7130
- Polar Surface Area
- 79.2000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myristargenol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3,3'-di-me ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3,3'-di-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3,3'-di-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristargenol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myristargenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myristargenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myristargenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristargenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜂巢草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG CHAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rough Leucas
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
myristargenol b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3,3'-di-me ether蜂巢草FENG CHAO CAORough Leucas
Cross References
Trusted external identifiers retained for this final record.
Cas
119802-37-8
Herb
HBIN007074HBIN036154
Tcmid
15194
Tcmsp
MOL009246
Sym Map
SMIT10406
Tcm Id
8385
Pub Chem
51694245
Tcmbank
TCMBANKIN032987TCMBANKIN043576
Etcm Ingredient
Myristargenol B
Itcmdb Generated
ITX-INGREDIENT-7CC2FA3A29EB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H26O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,20-23H,9H2,1-4H3/t12-,13-,20+/m1/s1
Mol Wt
346.423
Cas Id
119802-37-8
Mol Log P
3.663300000000004
Version
v1,v2
In Ch Ikey
WRCSGYHRSMRAFZ-IZDJOXEWSA-N
Ob Score
55.000465.000460488
Suppress
0
Tcm Name
蜂巢草
Tcm Name2
FENG CHAO CAO
Mol2 Path
/TCM_database/2007_3d_all/15202.mol2
Reference
4344
Num Hdonors
3
Tcm Name En
Rough Leucas
Drug Likeness
0.713
Num Hacceptors
5
Isomeric Smiles
C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)[C@@H](C2=CC(=C(C=C2)O)OC)O
Molecule Weight
346.46
Canonical Smiles
CC(CC1=CC(=C(C=C1)O)OC)C(C)C(C2=CC(=C(C=C2)O)OC)O
Molecular Weight
346.180
Molecular Weight
346.42
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.103
Quantitative Estimate Of Drug Likeness（Qed）
0.713