Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73046
- Core Entity Id
- 135695
- Source Entity Count
- 1
- Preferred Name
- Kalata B1
- Name En
- Pubchem Id
- 46231131
- Smiles Canonical
- CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)CS)C(C)C)CCC(=O)O)CO)CS)C(C)O)CS)C(C)O)CC(=O)N)CS)C(C)O)C(C)C)CS)C(C)O)CCC(=O)O)CS)C(C)C
- Molecular Formula
- C111H182N34O41S6
- Molecular Weight
- 2839.1500
- Inchikey
- GQMIKDMGMMDPCG-JBVIHKKMSA-N
- Inchi
- InChI=1S/C111H182N34O41S6/c1-45(2)30-59-109(185)144-28-17-21-69(144)100(176)137-80(47(5)6)102(178)130-61(39-187)88(164)119-35-73(155)122-55(22-24-77(159)160)90(166)139-84(51(11)149)106(182)134-65(43-191)96(172)136-79(46(3)4)101(177)121-33-72(154)117-34-76(158)135-82(49(9)147)104(180)132-63(41-189)93(169)128-58(32-71(113)153)91(167)142-86(53(13)151)110(186)145-29-15-19-67(145)98(174)120-37-75(157)124-62(40-188)95(171)140-85(52(12)150)107(183)133-64(42-190)94(170)129-60(38-146)92(168)126-56(23-25-78(161)162)108(184)143-27-16-20-68(143)99(175)138-81(48(7)8)103(179)131-66(44-192)97(173)141-83(50(10)148)105(181)125-54(18-14-26-116-111(114)115)89(165)127-57(31-70(112)152)87(163)118-36-74(156)123-59/h45-69,79-86,146-151,187-192H,14-44H2,1-13H3,(H2,112,152)(H2,113,153)(H,117,154)(H,118,163)(H,119,164)(H,120,174)(H,121,177)(H,122,155)(H,123,156)(H,124,157)(H,125,181)(H,126,168)(H,127,165)(H,128,169)(H,129,170)(H,130,178)(H,131,179)(H,132,180)(H,133,183)(H,134,182)(H,135,158)(H,136,172)(H,137,176)(H,138,175)(H,139,166)(H,140,171)(H,141,173)(H,142,167)(H,159,160)(H,161,162)(H4,114,115,116)/t49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,79+,80+,81+,82+,83+,84+,85+,86+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -10.4000
- Num H Donors
- 45
- Num H Acceptors
- 48
- Num Rotatable Bonds
- 87
- Drug Likeness
- Polar Surface Area
- 1170.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kalata B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Kalata B1
Itcmdb Generated
ITX-INGREDIENT-506281745194
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
2839.150
Molecular Formula
C111H182N34O41S6
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.013