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
- 34189
- Core Entity Id
- 41197
- Source Entity Count
- 1
- Preferred Name
- Sugikurojin a
- Name En
- Pubchem Id
- 12116652
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)CO)C)O
- Molecular Formula
- C20H28O2
- Molecular Weight
- 300.4420
- Inchikey
- NVXMKMSYGAERCC-XUVXKRRUSA-N
- Inchi
- InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h6-7,10-11,13,18,21-22H,5,8-9,12H2,1-4H3/t18-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5988
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sugikurojin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sugikurojin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sugikurojin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sugikurojin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045107
Npass
NPC179467
Tcmid
20441
Pub Chem
12116652
Tcmbank
TCMBANKIN048935
Etcm Ingredient
Sugikurojin A
Itcmdb Generated
ITX-INGREDIENT-46DDE32BB27C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h6-7,10-11,13,18,21-22H,5,8-9,12H2,1-4H3/t18-,19+,20+/m0/s1
Mol Wt
300.442
Smiles
CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)CO)C)O
Mol Log P
4.598800000000006
In Ch Ikey
NVXMKMSYGAERCC-XUVXKRRUSA-N
Mol2 Path
/TCM_database/2007_3d_all/20457.mol2
Reference
4268
Num Hdonors
2
Drug Likeness
0.838
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)CO)C)O
Herb Alias Names
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
Molecular Weight
300.210
Molecular Weight
300.4 g/mol
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.838