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
- 34190
- Core Entity Id
- 41198
- Source Entity Count
- 1
- Preferred Name
- Sugikurojin b
- Name En
- Pubchem Id
- 23250764
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)O)C(C)C)OC
- Molecular Formula
- C41H58O3
- Molecular Weight
- 598.9120
- Inchikey
- OPWBFTHPRICVFB-OKDLLEDBSA-N
- Inchi
- InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 10.9825
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sugikurojin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sugikurojin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sugikurojin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sugikurojin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本柳杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN LIU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4Bs,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4Bs,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本柳杉RI BEN LIU SHANJapanese Cedar(4Bs,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045108
Npass
NPC219789
Tcmid
20442
Pub Chem
23250764
Tcmbank
TCMBANKIN044050
Etcm Ingredient
Sugikurojin B
Itcmdb Generated
ITX-INGREDIENT-FCE2E9C6C483
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1
Mol Wt
598.9120000000003
Mol Log P
10.98249999999999
In Ch Ikey
OPWBFTHPRICVFB-OKDLLEDBSA-N
Tcm Name
日本柳杉
Tcm Name2
RI BEN LIU SHAN
Mol2 Path
/TCM_database/2007_3d_all/20458.mol2
Reference
4268
Num Hdonors
1
Tcm Name En
Japanese Cedar
Drug Likeness
0.372
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)OC
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)O)C(C)C)OC
Herb Alias Names
(4Bs,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Molecular Weight
598.440
Molecular Weight
598.9 g/mol
Molecular Formula
C41H58O3
Molecular Formula
C41H58O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.372